A comprehensive analysis of the molecular packing in the crystal of (4-methoxyphenyl)methyl 4-(4-chlorophenyl)-1,3-thiazole-2-carboxylate: Insights of X-ray crystallography and DFT analysis

•Structural investigation of thiazole derivative using crystal X-ray diffraction technique.•CH…O, CH…π, and π…π interactions are studied.•HOMO-LUMO and MEP analysis helped to understand the physical properties of the molecule.•The nature of non-covalent bonding characteristics were revealed by the NCI analysis. The novel thiazole derivative (4-methoxyphenyl)methyl 4-(4-chlorophenyl)-1,3-thiazole-2-carboxylate (w26) was synthesized by the condensation reaction (CR) and spectroscopically characterized. The 3D structure of the compound was determined using the single crystal X-ray diffraction method. The compound (w26) crystallizes in the monoclinic crystal system in the space group C2/c. The supramolecular synthons constructed by strong hydrogen bond interactions play a major role in the supramolecular self-assembly of molecules in the solid state. In the structure, both Intermolecular and intramolecular hydrogen bonds of the type CH…O were observed along with CH…π and π…π interactions. Hirshfeld surface analysis has been performed to assess the various intermolecular interactions in w26 that drive the self-assembly of molecules in crystal lattices. Prediction model like 2D fingerprint model was performed to understand the intermolecular interactions responsible for molecular packing and the strength of molecular packing in the crystal. The geometrical optimization of structure was done by electronic structure method using density functional theory (DFT), to identify the active sites and to explore the chemically reactive parameters of the molecules. Simulating the frontier molecular orbitals (FMO) in gas-phase provides insights into the energy gap (4.169 eV) and chemical stability. Molecular Electrostatic Potential (MEP) surfaces were performed to get additional insights into charge distribution, intra-molecular, inter-molecular interactions, and stabilization energies. A non-covalent interaction plot was carried out to investigate the nature and strength of the vdW interactions.