Synthesis, crystal structure characterization, Hirshfeld surface analysis, and Quantum chemical computations of Ethyl 5-(thiophene-2-carbonyl)thiazole-4-carboxylate

Thiazole is an important scaffold in the heterocyclic chemistry. It's a member of the azaheterocydes family. Thiazole derivatives play a significant role in the field of medicine. The title compound Ethyl 5-(thiophene-2-carbonyl)thiazole-4-carboxylate was synthesized. The compound crystallizes in the monoclinic crystal system with the space group P2(1)/c. The asymmetric unit contains two independent molecules. The two independent molecules are connected by C-H center dot center dot center dot O interaction. Hirshfeld surface analysis reveals the presence of intermolecular interactions in the crystal. The molecular packing modes were analyzed and visualized via 3D energy frameworks. The crystal structure was optimized using B3LYP/6-31 G(d, p) basis set. The DFT calculations were performed to analyze the frontier molecular orbitals (HOMO - LUMO). The energy difference between HOMO - LUMO is 3.919 eV. Molecular electrostatic potential map indicates that the electrophilic sites are localized around the oxygen atom. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

Thiazole, an important scaffold in heterocyclic chemistry, plays a significant role in medicine. The synthesized compound, Ethyl 5-(thiophene-2-carbonyl)thiazole-4-carboxylate, crystallizes in the monoclinic crystal system with two independent molecules connected by C-H···O interactions. Analysis of the crystal structure and molecular orbitals provides insight into the properties of the compound.