2,6-disubstituted imidazothiadiazole 5-carbaldehyde: Synthesis, crystal structure elucidation and in-silico studies

• Published in: Chemical Data Collections 2022-12, Vol.42, p.100962, Article 100962
• Main Authors: Sagar, K.S., Shamanth, S., Kumara, Karthik, Lokanath, N.K., Mantelingu, K., Kumara, M.N.
• Format: Article
• Language: English
• Subjects: Dimethoxy phenylacetic acid; Hirshfeld surface analysis; Imidazo[2,1-b][1,3,4]thiadiazole; In-silico studies; X-ray crystal structure
• ISSN: 2405-8300; 2405-8300
• DOI: 10.1016/j.cdc.2022.100962

The synthesis of novel imidazo[2,1-b][1,3,4]thiadiazole derivatives through the reaction of 3,4 dimethoxy phenylacetic acid with various 2 bromo acetophenones is been presented. Further all the derivates were performed for formylation reaction for the introduction of the aldehyde functional group at C-4 position of the target molecule. The Structure of these compounds were well characterized by various spectroscopic techniques such as 1H and 13C NMR, mass spectroscopy and FT-IR. X-ray crystallographic study confirmed the structure of imidazothiadiazole and the title compound. The CCDC and ORTEP has been presented. Hirshfeld surface analysis and calculations were carried out to explore intermolecular interactions present in the molecule. The analysis of 2D fingerprint plot gives the quantitative contributions of molecular contacts to the total Hirshfeld surface. in-silico molecular docking studies were performed to check their binding affinities with antimicrobial E. coli MurBenzyme receptor in comparison with the standard ciprofloxacin. Docking scores obtained predicts that two of the novel molecules are potent antimicrobial agents. [Display omitted]