Abstract

Benzothiazole is a heterocyclic compound, weak base, having varied biological activities and still of great scientific interest now a days, They are widely found in bioorganic and medicinal chemistry with application in drug discovery. The small and simple benzothiazole nucleus if present in compounds involved in research aimed at evaluating new products that possess interesting biological activities. Many of them reported to have antimicrobial, anti-diabetic, anti-inflammatory and anti-tumor activities. The compound 2-[2,4- is(4-methylphenylamino)thiazol-5-oyl]benzothiazole was synthesized. Theoretical information on the optimized geometry, vibrational frequencies and atomic charges in the ground state were obtained by means of Density Functional Theory (DFT) using standard B3LYP/6-31G basis sets with Gaussian ’09 software. The results indicate that the B3LYP method is able to provide satisfactory results for predicting vibrational frequencies and structural parameters. Mulliken population analysis was performed on the atomic charges and the HOMO-LUMO energies were calculated.