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A series of  N -aryl-2-((6-arylimidazo[2,1- b ]thiadiazol-2-yl)thio)acetamide compounds  4  and  5  was synthesized by heterocyclization of their precursors  N -aryl-2-((5-amino-1,3,4-thiadiazol-2-yl)thio)acetamides  3a–c  with phenacyl chloride reagents. The structural and spectral features of the synthesized compounds were studied using DFT calculations. The DFT-estimated  1 H NMR spectral data exhibited good agreement with the experimental data. Furthermore, the HOMO–LUMO energies were used in determination of some chemical reactivity descriptors. The cytotoxic activities of the prepared imidazothiadiazoles were evaluated toward four different cancer cell lines. Derivatives  5c, 4c ,  5a , and  4a  presented powerful cytotoxic results against breast cancer rather than the residual derivatives  5b  and  4b  compared with 5-fluorouracil as a reference. Meantime, the docking study was used on the synthesized imidazothiadiazole analogs and furnished adequate results toward PDB ID: 1DLS.

Synthesis, Molecular Modeling, and Anticancer Screening of Some New Imidazothiadiazole Analogs