Abstract
New benzimidazolone derivatives (2–5) were synthesized and characterized using NMR and single crystal X-ray diffraction techniques. Along with the experimental data, the predicted spectral data were also obtained using density functional theory (DFT) at the B3LYP/6-31G(d,p) level of theory. In addition, the closest contacts between the active atoms of the compounds were identified through Hirshfeld surface analyses, molecular docking studies, and DFT calculations. The antibacterial activities of derivatives (2–5) against gram-positive and gram-negative microbial strains, such as Staphylococcus aureus, Escherichia coli, and Pseudomonas aeruginosa were also evaluated, and the results obtained showed the antibacterial activities of derivatives (2–5) using a minimum inhibitory concentration (MIC) assay.
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•Synthesis of new N-substituted benzimidazolone derivatives.•3D molecular structure is characterized using x-Ray and spectroscopic techniques.•Good correlations are obtained between the spectra and Xx-ray data with the predicted ones.•The Hirshfeld surface analysis was used to analyze the intermolecular interaction.•The synthesized compound shows significant antibacterial activity.