Preparation, spectroscopic, X-ray crystallographic, DFT, antimicrobial and ADMET studies of N-[(4-flourophenyl)sulfanyl]phthalimide.

N-[(4-Fluorophenyl)sulfanyl]phthalimide (CHFNOS, FP) was synthesized and characterized using X-ray crystallography. It was then investigated via quantum chemical analysis using the density functional theory (DFT) approach, as well as spectrochemically using FT-IR and H and C NMR spectroscopy, and elemental analysis. The observed and stimulated spectra are in very good agreement for the DFT method.

Inhibitory effects of sulfenimides on human and bovine carbonic anhydrase enzymes.

A series of sulfenimide derivatives (1a-i) were investigated as inhibitors of human (hCA-I, hCA-II) and bovine (bCA) carbonic anhydrase enzymes. The compounds were synthesised by the reaction of substituted thiophenols with phthalimide by means of an effective, simple and eco-friendly method and the structures were confirmed by IR, H NMR, C NMR, MS and elemental analysis. All derivatives except for the methyl derivative () exhibited effective inhibitory action at low micromolar concentrations on human isoforms, but only four derivatives (, , , ) inhibited the bovine enzyme.

Design, synthesis and spectroscopic and structural characterization of novel N-(2-hydroxy-5-methylphenyl)-2,3-dimethoxybenzamide: DFT, Hirshfeld surface analysis, antimicrobial activity, molecular docking and toxicology.

The novel compound N-(2-hydroxy-5-methylphenyl)-2,3-dimethoxybenzamide, CHNO, I, was prepared by a two-step reaction and then characterized by elemental analysis and X-ray diffraction (XRD) methods. Moreover, its spectroscopic properties were investigated by FT-IR and H and C NMR. Compound I crystallized in the monoclinic space group P2/c and the molecular geometry is not planar, being divided into three planar regions.

Synthesis, X-ray structure, antimicrobial activity, DFT and molecular docking studies of N-(thiophen-2-ylmethyl)thiophene-2-carboxamide.

In the present study, N-(thiophen-2-ylmethyl)thiophene-2-carboxamide, CHNOS, (I), was obtained by the reaction of thiophene-2-carbonyl chloride and thiophen-2-ylmethanamine. Characterization of (I) was carried out using X-ray diffraction, spectroscopic techniques and elemental analyses. The DFT/B3LYP/6-311++G(d,p) theoretical level was successfully applied to calculate the optimized geometry and the local and global chemical activity parameters.

Synthesis, Spectroscopic Characterization, Single-Crystal Structure, Hirshfeld Surface Analysis, and Antimicrobial Studies of 3-Acetoxy-2-methylbenzoic Anhydride.

We report a novel anhydride derivative, 3-acetoxy-2-methylbenzoic anhydride (AMA), obtained from the interaction of 3-acetoxy-2-methylbenzoyl chloride with 3-acetoxy-2-methylbenzoic acid. The synthesized compound was characterized by elemental analysis, IR, H NMR, and C NMR spectroscopic studies and single-crystal X-ray crystallography which revealed the crystallization of AMA as monoclinic with space group 2/. A Hirshfeld surface analysis was performed to record various intermolecular interactions, indicating the stabilization of the AMA structure by the intermolecular weak C-H···O hydrogen bonds and π···π interactions.

Synthesis, Structural Investigation, Hirshfeld Surface Analysis, and Biological Evaluation of -(3-Cyanothiophen-2-yl)-2-(thiophen-2-yl)acetamide.

In this study, a novel heterocyclic amide derivative, -(3-cyanothiophen-2-yl)-2-(thiophen-2-yl)acetamide (), was obtained by reacting 2-aminothiophene-3-carbonitrile with activated 2-(thiophen-2-yl)acetic acid in a -acylation reaction and characterized by elemental analyses, FT-IR, H and C NMR spectroscopic studies, and single crystal X-ray crystallography. The crystal packing of is stabilized by C-H···N and N-H···N hydrogen bonds. In addition, was investigated computationally using the density functional theory (DFT) method with the B3LYP exchange and correlation functions in conjunction with the 6311++G(d,p) basis set in the gas phase.

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.

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

Synthesis, crystal structure, spectroscopic features and Hirshfeld surfaces of 2-methyl-3-[(2-methyl-phen-yl)carbamo-yl]phenyl acetate.

The title compound, CHNO, was synthesized, characterized by IR spectroscopy and its crystal structure was determined from single-crystal diffraction data. The asymmetric unit contains two mol-ecules, which adopt different conformations. In one mol-ecule, the acet-oxy and the terminal 2-methyl-phenyl groups are positioned on opposite sides of the plane formed by the central benzene ring, whereas in the other mol-ecule they lie on the same side of this plane.

Crystal structure of 2,3-dimeth-oxy--(4-nitro-phen-yl)benzamide.

In the title compound, CHNO, the benzene rings are nearly coplanar, making a dihedral angle of 4.89 (8)°. An intra-molecular N-H⋯O hydrogen bond occurs between the imino and meth-oxy groups.

1,3-Bis(4-methylphenyl)triazene, 1-(4-chlorophenyl)-3-(4-fluorophenyl)triazene and 1-(4-fluorophenyl)-3-(4-methylphenyl)triazene.

The title 4,4'-disubstituted diphenyl-1,3-triazines, C14H15N3, (I), C12H9ClFN3, (II), and C13H12FN3, (III), each contain a triazene group (-N=N-NH-) having an extended conformation. The dihedral angles between the two benzene rings in (I), (II) and (III) are 4.3, 3.