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Abstract <p>The title compound, <i>N</i>-(Imino(phenyl)methyl)-4-methoxybenzimidothioic acid (<b>3</b>), was characterized by spectral and single crystal X-ray diffraction techniques. It reveals that the compound was crystallized in a monoclinic lattice system of <InlineEquation ID="IEq1"> <EquationSource Format="TEX">\(P{2_{1}{/c}}\)</EquationSource> </InlineEquation> space group and adopted non-planar geometrical structure. In its solid state, the packing of titled molecules were organized by an intermolecular N–H...O, N–H...N, C–H...S and a weak C–H<InlineEquation ID="IEq2"> <EquationSource Format="TEX">\(\ldots \pi \)</EquationSource> </InlineEquation> interactions. They are analyzed by three dimensional Hirshfeld surfaces mapped on <InlineEquation ID="IEq3"> <EquationSource Format="TEX">\(\textrm{d}_\textrm{norm}\)</EquationSource> </InlineEquation>, and Shapeindex properties. The relevant fingerprint graphs also were generated, it suggests that H...H, C...H and H...S interactions are the main driving force in the crystal packing. Besides this, the three dimensional energy frameworks were constructed using electron density B3LYP/6-31G(d,p) wave function and the total interaction energies associated with an intermolecular interactions were determined. The molecular docking also were performed on the proteins AOX1, JAK2 and Pin1 targets. These were identified to serve as good inhibitors for toxicity prediction, kinase inhibitors and neurodegeneration activities respectively.</p> Graphic Abstract <p></p>

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Synthesis, X-Ray Analysis, Computational Investigations and Docking Studies of N-(Imino(phenyl)methyl)-4-methoxybenzimidothioic Acid

  • 期刊论文

  • 发表日期：

    2026年6月29日

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  • A. S. Jeevan Chakravarthy,
  • N. R. Sreenatha,
  • A. Shriraksha

摘要

Abstract

The title compound, N-(Imino(phenyl)methyl)-4-methoxybenzimidothioic acid (3), was characterized by spectral and single crystal X-ray diffraction techniques. It reveals that the compound was crystallized in a monoclinic lattice system of \(P{2_{1}{/c}}\) space group and adopted non-planar geometrical structure. In its solid state, the packing of titled molecules were organized by an intermolecular N–H...O, N–H...N, C–H...S and a weak C–H \(\ldots \pi \) interactions. They are analyzed by three dimensional Hirshfeld surfaces mapped on \(\textrm{d}_\textrm{norm}\) , and Shapeindex properties. The relevant fingerprint graphs also were generated, it suggests that H...H, C...H and H...S interactions are the main driving force in the crystal packing. Besides this, the three dimensional energy frameworks were constructed using electron density B3LYP/6-31G(d,p) wave function and the total interaction energies associated with an intermolecular interactions were determined. The molecular docking also were performed on the proteins AOX1, JAK2 and Pin1 targets. These were identified to serve as good inhibitors for toxicity prediction, kinase inhibitors and neurodegeneration activities respectively.

Graphic Abstract