Experimental and theoretical investigations on a furan-2-carboxamide-bearing thiazole: synthesis, molecular characterization by IR/NMR/XRD, electronic characterization by DFT, Hirshfeld surface analysis and biological activity
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Tarih
2022
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Int Union Crystallography
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
A thiazole-based heterocyclic amide, namely, N-(thiazol-2-yl)furan-2-carbox-amide, C8H6N2O2S, was synthesized and investigated for its antimicrobial activity. The structure was characterized by elemental analysis and IR, H-1 NMR, and C-13 NMR spectroscopy. The molecular and electronic structures were investigated experimentally by single-crystal X-ray diffraction (XRD) and theoretically by density functional theory (DFT) modelling. The compound crystallized in the monoclinic space group P2(1)/n and the asymmetric unit contains two symmetrically independent molecules. Several noncovalent interactions were recorded by XRD and analysed with Hirshfeld surface analysis (HSA) calculations. Natural bond orbital, molecular electrostatic potential, second-order nonlinear optical and thermodynamic property analyses were also carried out using the DFT/B3LYP method. The title compound was evaluated for antimicrobial activity against eight microorganisms consisting of Gram-negative bacteria, Gram-positive bacteria and fungi. The compound showed good antimicrobial activity against the eight tested microorganisms. This suggests that the compound merits further study for potential pharmacological and medical applications.
Açıklama
Anahtar Kelimeler
thiazolamide, antimicrobial activity, spectroscopic evaluation, biological activity, furan, carboxamide, XRD, Hirshfeld surface, crystal structure
Kaynak
Acta Crystallographica Section C-Structural Chemistry
WoS Q Değeri
Q3
Scopus Q Değeri
N/A
Cilt
78
