Stereo‐Electronic, Molecular Connectivity, and Geometric Configuration Approaches towards Designing Antibacterial Agents from 1, 3, 4‐Thiadiazole as the Starting Molecular Template

Abstract

AbstractNew 5‐amino‐1,3,4‐thiadiazole‐2‐thiol derivatives have been synthesized based on molecular target designs derived from various molecular descriptors involving configurational geometry, molecular size, and stereoelectronic effects of the desired sub‐structural templates using molecular connectivity design approach. The approach generated fragment‐based pharmacophore sub‐units in comparison to fluoroquinolone template to yield comparable leads with medium molecular size, and nearly flat‐plane molecular geometry framework. The product, namely, 5‐{[‐1‐(4‐chlorophenyl)‐5‐phenyl penta‐2,4‐dien‐1‐ylidene] amino}‐1,3,4‐thiadiazole‐2‐thiol (2 f) showed potent antibacterial activity against both gram‐positive and, gram‐negative strains to validate the design.