New Materials, Compounds and Applications

1,3,4-Thiadiazole derivatives are a significant class of heterocyclic compounds with diverse biological activities, making them valuable in pharmaceutical research. In this study, a novel derivative, 5,5'-(methylenebis(sulfanediyl))bis(3-phenyl-1,3,4-thiadiazole-2(3H)-thione), was synthesized using dicyclohexylcarbodiimide (DCC) and 4-dimethylaminopyridine (DMAP) catalysts in the presence of methylene chloride. The compound's molecular structure was described by NMR monitoring. The compound's molecular structure was elucidated by X-ray diffraction, revealing a planar thiadiazole-thione core stabilized by intermolecular hydrogen bonding and van der Waals forces. Hirschfeld surface analysis identified significant H…H (26.3%) and S…H (23.3%) interactions contributing to crystal packing. A molecular docking and molecular dynamic studies have been carried out to determine possible anticancer activity of new product relative to 5-mercapto-3-phenyl-1,3,4-thiadiazol-2-thione.