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

ÇAKMAK, ŞÜKRİYE; KOŞAR KIRCA, BAŞAK; VEYİSOĞLU, AYSEL; Yakan, Hasan; ERSANLI, CEM CÜNEYT; Kütük, Halil

doi:10.1107/S2053229622002066

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

Yazarlar (6)

Doç. Dr. Şükriye ÇAKMAK Sinop Üniversitesi, Türkiye

Prof. Dr. Başak KOŞAR KIRCA Sinop Üniversitesi, Türkiye

Doç. Dr. Aysel VEYİSOĞLU Sinop Üniversitesi, Türkiye

Doç. Dr. Hasan Yakan Ondokuz Mayis Üniversitesi, Türkiye

Prof. Dr. Cem Cüneyt ERSANLI Sinop Üniversitesi, Türkiye

Halil Kütük Ondokuz Mayis University Faculty Of Science And Arts, Türkiye

Makale Türü	Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
Dergi Adı	Acta Crystallographica Section C Structural Chemistry (Q3)
Dergi ISSN	2053-2296 Dergi Bilgileri (2022)
Dergi Tarandığı Indeksler	SCI-Expanded
Makale Dili	Türkçe	Basım Tarihi	03-2022
Cilt / Sayı / Sayfa	78 / 1 / 201–211	DOI	10.1107/S2053229622002066
Makale Linki	http://dx.doi.org/10.1107/s2053229622002066
UAK Araştırma Alanları	Yoğun Madde Fiziği

Özet

A thiazole-based heterocyclic amide, namely, N-(thiazol-2-yl)furan-2-carboxamide, C8H6N2O2S, was synthesized and investigated for its antimicrobial activity. The structure was characterized by elemental analysis and IR, ¹H NMR, and ¹³C 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 P21/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.

Anahtar Kelimeler

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
Web of Science	7
Scopus	7

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

Dergi Adı	ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY
Kısa Adı	ACTA CRYSTALLOGR C
Yayıncı	INT UNION CRYSTALLOGRAPHY
Açık Erişim	Hayır
ISSN	2053-2296
E-ISSN	2053-2296
Wos Quartile	Q3
Scopus Quartile	Q3
Tarandığı Indeksler	SCIE , Scopus
WoS Kategoriler	CHEMISTRY, MULTIDISCIPLINARY \| CRYSTALLOGRAPHY
Scopus Kategoriler	MATERIALS CHEMISTRY \| CONDENSED MATTER PHYSICS \| INORGANIC CHEMISTRY \| MEDICINE (MISCELLANEOUS) \| PHYSICAL AND THEORETICAL CHEMISTRY

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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