Synthesis, DFT and molecular docking of novel (Z)-4-bromo-N-(4-butyl-3 (quinolin-3-yl)thiazol-2(3H)-ylidene)benzamide as elastase inhibitor.

ABSTRACT: A new compound, C₂₃H₂₀BrN₃OS, containing a quinoline-based iminothiazoline with a thiazoline ring, was synthesized and its crystal and molecular structures were analyzed through single crystal X-ray analysis. The compound belongs to the triclinic system P - 1 space group, with dimensions of a = 9.2304 (6) Å, b = 11.1780 (8) Å, c = 11.3006 (6) Å, α = 107.146 (5)°, β = 93.701 (5)°, γ = 110.435 (6)°, Z = 2 and V = 1025.61 (12) Å³. The crystal structure showed that C-H···N and C-H···O hydrogen bond linkages, forming infinite double chains along the b-axis direction, and enclosing R₂²(14) and R₂²(16) ring motifs. The Hirshfeld surface analysis revealed that H…H (44.1%) and H…C/C…H (15.3%) interactions made t

SUBMITTER: Mustafa MN 

PROVIDER: S-EPMC10408170 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature