Crystal structure, spectral property, antimicrobial activity and DFT calculation of N-(coumarin-3-y1)-N'-(2-amino-5-phenyl-1,3,4-thiadiazol-2-y1) urea

N-(coumarin-3-y1)-N'-(2-amino-5-phenyl-1,3,4-thiadiazol-2-y1) urea was synthesized and characterized by elemental analysis, IR, H-1 NMR, C-13 NMR, UV-Vis and emission spectroscopy, 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, C=O center dot center dot center dot pi (thiadiazole ring) and pi center dot center dot center dot pi 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, and the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), and HOMO-LUMO gap were also calculated. (C) 2017 Elsevier B.V. All rights reserved.