Crystal structure, spectral property, antimicrobial activity and DFT calculation of N-(coumarin-3-yl)-N′-(2-amino-5-phenyl-1,3,4-thiadiazol-2-yl) urea

N-(coumarin-3-yl)-N′-(2-amino-5-phenyl-1,3,4-thiadiazol-2-yl) urea was synthesized and structural characterized by spectroscopic methods, as well as by single-crystal X-ray diffraction. X-ray crystallographic analyses have indicated that the crystal structure consists of two dimethyl sulfoxide (DMSO) solvent molecules and the structural geometry of DMSO is a trigonal pyramid in shape. In the crystal structure, a self-assembling two-dimensional (2-D) layer supramolecular architecture is formed through intermolecular hydrogen bonds, CO···π and π···π stacking interactions. The geometry of the compound has been optimized by the DFT method and the results are compared with the X-ray diffraction data. The electronic transitions and spectral features of the compound were carried out by using DFT/B3LYP method. In addition, the antimicrobial activity was also studied.248