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A new series of Co(II), Zn(II), Ru(III), and Ag(I) complexes with the ligand (Z)‐N′‐(1‐(thiophen‐2‐yl)ethylidene)‐2‐(p‐tolylamino)acetohydrazide (H2L) has been prepared. FT‐IR, 1H‐NMR, electronic spectra, powder X‐ray, and thermal behavior were applied to elucidate the structural composition of new compounds. The electronic spectra proved that the Co(II), Zn(II), and Ru(III) complexes possess tetrahedral geometry, except the Ag(I) complex is a binuclear complex. The mass spectrum of the Zn(II) and Ag(I) chelates and the molecular ion peak observed at m/z values equivalent to the calculated molecular weight confirmed the proposed structure. Also, the SEM scanning electron microscope technique explored the spherical shape of all chelates, and the nanoscale was confirmed through TEM; the transmission electron microscope tool that provided the 7.0 nm was achieved in the case of Zn(II) chelate. Geometry optimization for all synthesized compounds was estimated by density functional theory (DFT) method using the Gaussian09 program. Biological screening as an antimicrobial and antitumor was studied. The Ru(III) complex revealed the greatest antibacterial efficiency, followed by the Co(II) complex. Co(II) complex revealed a greater affinity against fungi such as Candida albicans and Aspergillus niger. All chelate‐induced antitumor effects against the MCF‐7 cell line, especially Ag(I) complex (IC50 = 62.36 μg/mL), exhibited the greatest efficiency. The activity sequence follows the order doxorubicin (standard drugs) > Ag(I) > Zn(II) > ligand < Ru(III) > Co(III) chelates. The molecular docking was performed and validated to support the biological results. [ABSTRACT FROM AUTHOR]