Synthesis, antibacterial evaluation, Raman, Crystal Structure and Hirshfeld Surface analysis of a new 3-(4-fluorophenyl)-6-methyl-2-(propylthio)quinazolin-4(3H)-one

An efficient route was reported for synthesis of a novel 3-(4-fluorophenyl)-6-methyl-2-(propylthio) quinazolin-4(3H)-one. The synthesized compound was prepared by a sulphur arylation reaction and was tested against some bacterial strains. Raman analysis was conducted on the synthesized derivative, which had the following properties: empirical formula (C18H17Cl N-2 O), system (monoclinic), space group (P2(1/c)), unit parameters cell (a = 12.7137(7) angstrom, b = 7.5018(4) angstrom, c = 17.1209(9) angstrom and beta = 11.0042(15)degrees), volume (V = 1524.42 angstrom(3)), Z = 4, temperature (150 (2) K). The single crystal structure was resolved and refined to (R = 0.0374, wR = 0.1040). The non-hydrogen atoms were refined anisotropically and the hydrogen atoms were placed theoretically. The Hirshfeld surface and fingerprint plots were obtained. The electrostatic potential surface (ESP) was also derived using the density functional theory method. (C) 2020 Elsevier B.V. All rights reserved.