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The special properties of organic compounds are due to the polyvalence of the carbon atom. In this research, the organic single crystal of N-(4-acetyl −5-(4-(nitro) phenyl) −4,5-dihydro-1,3,4-thiadiazol-2-yl) -N-phenylacetamide (NTDZ) was successfully synthesized and crystallized in isopropanol by using slow evaporation solution growth method. FT-IR, 1H and 13C NMR spectroscopic techniques were used to characterize the presence of various functional groups in the NTDZ molecular structure. Single crystal X-ray data have been collected and used for the structural determination of NTDZ. The title crystal crystallized in the monoclinic space group P21/c, according to X-ray analysis. Besides, quantum chemical studies were carried out using the density functional theory calculation method. The theoretical and experimental geometrical parameters were compared indicating a good accordance between them. Moreover, surface shapes were displayed using 3D-Hirshfeld surface analysis, and 2D-fingerprint graphs were used to quantify the contributions of C–H...O and C–H...N intermolecular interactions. Furthermore, the vibration spectrum of the NTDZ is calculated and compared with that obtained by FT-IR spectroscopy, and the predicted vibration assignments are made according to the potential energy distribution (PED). The chemical shifts of 1H and 13C-NMR were calculated using the GIAO approximation and compared to experimental values. Using the TD-DFT method, the theoretical UV-Vis absorption spectrum was calculated in chloroform solvent to obtain the most important electronic transitions. Frontier molecular orbitals (HOMO and LUMO) indicate the charge transfer within the molecule. The global chemical reactivity descriptors (GCRD) were calculated. In addition, the MEP was also computed showing the functional groups responsible for building interactions with other molecules. Finally, the nonlinear optical behavior was investigated by the determination of the dipole moment (μ), the polarizability (α), and the first and second hyperpolarizabilities using the same level of theory. All of these findings suggest that the NTDZ crystal may be a viable candidate for NLO applications. New 1,3,4-thiadiazol derivative was synthesized. X-ray geometry was determined and confirmed by theoretical calculation. Electronic behavior was investigated by DFT and TD-DFT. NLO properties of the compound were also computed. [ABSTRACT FROM AUTHOR]

• New benzimidazole derivative was synthesized and characterized by IR and (1H, 13C) NMR. • Its 3D structure has been obtained by SC-XRD, B3LYP and B3LYP-GD3(BJ). • The intermolecular interactions were explored using the hirshfeld surface. • The NLO parameters of the title compound and the benzimidazole ring were evaluated. • Biological behavior was studied theoretically using molecular docking. In this study, we report the synthesis of (Z)-3-((Z)-3-phenylallylidene)benzo[4,5]imidazo[1,2-c]thiazole-1(3H)-thione (ThBMT). This compound belongs to an important group of molecules containing two or more heterocyclic moieties. ThBMT was experimentally characterized using IR and NMR spectroscopy. The absolute 3D structure of ThBMT was determined by single-crystal X-ray diffraction, revealing crystallization in the monoclinic space group P21/c with four molecules in the unit cell. First principle theoretical calculations were carried out via the Density Functional Theory (DFT) method with B3LYP and B3LYP-GD3(BJ) functionals using the 6–311++G(d, p) basis set. The geometrical parameters of ThBMT were analyzed and compared to those of optimization, which were found to be consistent. The crystal packing and their intermolecular interactions were studied by Hirshfeld surface analysis, revealing that the most common interactions were C-H⋅⋅⋅N and C-H⋅⋅⋅S. Furthermore, theoretical vibrational wavenumbers were computed, assigned, and compared to the experimental ones. The (1H, 13C) NMR chemical shifts were calculated and compared with experimental values. The compound's nonlinear optical (NLO) properties were also investigated to understand its potential applications in optoelectronics, and compared to those of the benzimidazole fragment. The results showed promising NLO characteristics. Molecular docking and in silico ADMET studies were reported to highlight the biological behavior of ThBMT, indicating anti-tuberculosis properties, and anti-tumor activities against HeLa and HepG2 cancer cell lines. [Display omitted] [ABSTRACT FROM AUTHOR]

• The structural characterization of EMBIT was performed combining experimental and theoretical methods. • The molecular electrostatic potential and the energy gap between LUMO and HOMO molecular orbitals have been computed. • Hirshfeld surface analysis and fingerprint plots furnished a detailed information on the molecular packing and the contributions of the various interactions to the crystal lattice. • The non-linear optical (NLO) properties have been assessed by studying first and second order hyperpolarizabilities. • Molecular docking studies of EMBIT indicating favorable performance protein kinases ROCK 1 and 2 key factors in the Glaucoma disease. (E)-3-(3-(2-methoxyphenyl)-4-methylthiazol-2(3H)-ylidene) benzo[4,5] imidazo [1,2-c] thiazole-1(3H)-thione (EMBIT) was synthesized and studied thoroughly by means of X-ray diffraction and molecular modeling. In this study, geometrical analysis together with FT-IR, NMR, and UV-Vis characterizations were performed. Using density functional theory and the B3LYP/6–311G++(d,p) set, geometric parameters accurately represent the structure, showing agreement between experimental and theoretical results. Various solvents were included in the calculations of the UV–Vis spectra, frontier molecular orbitals (FMOs), and global chemical reactivity descriptors (GCRD) calculations, revealing their potential for better prediction of energy gap values. The energy gap and some chemical descriptors analysis of the title compound indicated that it would be suitable for nonlinear optical properties and biological activity. Non-covalent bond interaction studies were conducted on EMBIT to investigate the intermolecular interactions. A deeper understanding of the electronic structure and chemical bonding patterns of the structure was gained by LOL and ELF studies. The computed polarizabilities and hyperpolarizabilities indicated that the molecule has non-linear optical properties and assessed the influence of the energetic gap values and electron delocalization character on enhancing NLO proprieties. The predictions of EMBIT's biological activity suggested potential as a cure for glaucoma, and molecular docking revealed the various bonds involved against two potential critical glaucoma factors Rock1 and Rock2. Rock2 is found to have a superior binding affinity, as evidenced by its highest binding energy of -8.7 kcal/mol and a lower Ki inhibition constant of 0.97. The EMBIT ligand's effectiveness in inhibiting the Rock2 protein is highly likely, as suggested by this. [ABSTRACT FROM AUTHOR]

• Crystallization and single-crystal X-ray characterization of the 4-thiazolidinone derivative "(Z)-Ethyl-2-(2-((E)−2,4-dinitrobenzylideneamino)−4-oxo-3-phenylthiazolidin-5-ylidene) acetate". • The molecular packing discloses moderate intermolecular contacts with 29.7% of C−H···O and 24.5% of H···H contacts, in addition to vdW interactions. • Structure optimization and HOMO-LUMO band gap determination were carried out by the B3LYP/DFT method. • Natural bond orbital (NBO) analysis suggests a strong π-electron delocalization in the title compound. • In-silico molecular docking targeting SARS-CoV-2 MPro. This study reports on the synthesis of a 4-thiazolidinone derivative (EN2Th), namely, (Z)-Ethyl-2-(2-((E)-2,4-dinitro benzylidene amino)-4-oxo-3-phenylthiazolidin-5-ylidene) acetate. Its crystal structure has been determined by single crystal X-ray diffraction and the spectral characterizations were carried out by means of 1H and 13C NMR, and FT-IR techniques. The molecule of EN2Th crystallizes in the monoclinic P 2 1 / c symmetry and its crystal structure consists of a herringbone packing along [100]. The density functional theory (DFT) at the B3LYP/6-311G (d,p) level has been employed for structure optimization, the results confirm a good consistency between the theoretical and the experimental geometrical data. Hirshfeld surface and 2D fingerprints indicate C−H···O (29.7%) and H···H (24.5%) as the most relevant intermolecular interactions in the crystal packing of EN2Th. According to the reduced density gradient (RDG) analysis, EN2Th exhibits vdW to weak repulsive regions with low electron densities. The theoretical electronic circular dichroism (ECD) spectrum displays an exciton coupled transitions associated with the Z-configuration of the thiazolidin-4-one moiety reflecting the steric effect of the ester group. Charge transfer inside the 4-thiazolidinone derivative EN2Th was considered via the frontier molecular orbitals (FMOs) and natural bond orbital (NBO) investigations along with molecular electrostatic potential (MEP) distribution maps. The HOMO and LUMO energies allowed the estimation of the chemical reactivity descriptors. In accordance with the NBO results, the predicted hyperpolarizabilities indicate a strong donor to acceptor π-electrons delocalization in EN2Th. The anti-viral performance of EN2Th was evaluated in silico against SARS-CoV-2 main protease (MPro) via molecular docking simulations. Finally, ADMET (absorption, distribution, metabolism, excretion and toxicity) online software tools were utilized to uncover the title compound's potential cytotoxicity. [Display omitted] [ABSTRACT FROM AUTHOR]

• The experimental structure was characterized by FT-IR, UV–Vis and NMR. • The optimized geometry of FBID molecule was computed and its spectroscopic properties were examined. • The nonlinear optical properties have been evaluated for the different conformations of the FBID molecule. • MEP and energy gaps of frontier molecular orbitals (HOMO–LUMO) have been calculated. • Hirshfeld surface analysis and fingerprint plots were carried out. In a previous study, the 1-(4-fluorobenzyl)-5-bromolindolin-2,3‑dione (FBID) molecule was synthesized by adding isatin and K 2 CO 3 to acetonitrile, followed by the addition of 4-fluorobenzyl chloride. The resulting mixture was filtered, concentrated, then solidified with n-hexane, and recrystallized in water. In the present study, a combination of theoretical and experimental methods is employed to evaluate and understand the structural and vibrational properties of FBID: FT-IR, UV–Vis as well as 1H and 13C NMR chemical shifts using GIAO approach. All calculations were performed applying the DFT method, with B3LYP functional and 6–311G(d,p) basis set. The HOMO-LUMO energy gap revealed a good charge transfer interaction in FBID molecule. Also, the HOMO and LUMO energies have been exploited to describe the global chemical reactivity. At the same method and level, it has been demonstrated that the studied compound has NLO properties. The estimated NBO, atomic charges and the molecular electrostatic potential map indicated that the sites around the oxygen atoms of the FBID molecule are the most reactive. The contribution of intermolecular interactions was analysed via Hirshfeld surface analysis. In order to identify the different types of all possible interactions in our system, the reduced density gradient (RDG) method was used to characterize and evaluate the nature of these interactions as strong repulsion (steric effect), strong attraction (hydrogen bond), or weak interaction (Van der Waals). [Display omitted] [ABSTRACT FROM AUTHOR]

• A novel thiazolidinone was synthesized and characterized. • HS, RDG and NBO studies were discussed. • DNA bases behavior was analyzed with ECT method. In the current paper, the new molecule (E)-3-(2-Ethoxyphenyl) -5-(3-(2methoxyphenyl) -4 methylthiazol-2(3H) -ylidene) -2-thioxothiazolidin-4-one (EMTh2) was synthesized and characterized using FT-IR, UV-vis, NMR, and X-ray diffraction experimental techniques. The experimental structure was determined from single-crystal X-ray diffraction data at low temperature (173 K). The compound crystallizes in the monoclinic system and space group P21/c with cell parameters: a=11.1100(5) Å, b=13.0597(6) Å, c=15.2343(7) Å, β=103.480(5)°, Z=4. R= 0.0512 was the final value for 4372 observed reflections. The two thiazol rings are coplanar, while the ethoxyphenyl and methoxy phenyl rings are essentially perpendicular to these rings with dihedral angle values of 107.2° for C4-N2-C8-C13 and 101.7° for C3-1-C15-C20. All theoretical calculations are performed using DFT with B3LYP functional and 6-31G(d,p) basis set. Both theoretical and experimental molecular structures were investigated and compared to one another. Furthermore, Hirshfeld surface analysis was performed to display surface contours and 2D-fingerprint plots were used to obtain contributions of the most important intermolecular interactions. The theoretical UV-vis spectrum was computed in chloroform as a solvent using the TD-DFT method. 1H and 13C-NMR chemical shifts were calculated using the GIAO approximation and the results were compared to the experimental ones. In addition, natural bond orbital (NBO), global reactivity parameters, MPA and NPA atomic charges, molecular electrostatic potential, Fukui functions were estimated using the same level of theory. The interactions between the investigated molecule and DNA bases (mainly adenine, cytosine, guanine, and thymine) were explored using the electrophilicity-based charge transfer method. [Display omitted] [ABSTRACT FROM AUTHOR]