Discovery of 3-(azidomethyl)-7-methyl-5 H -thiazolo[3,2- a ]pyrimidin-5-one with antitumor activity: Structural and biological evaluation

An efficient method was established for the synthesis of novel 3-(azidomethyl)-7-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one. Theoretical calculations for both the synthesized compound and its precursor, 3-(chloromethyl)-7-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one, were performed using density functional theory (DFT) at the aug-cc-pVDZ level. Furthermore, we established a correlation between the structure, properties, and biological activity of the synthesized compounds, alongside a comprehensive ADME profile. Results from the MTT assay demonstrated that the synthesized 7-methyl-5H-thiazolo[3,2-a]pyrimidin-5-one derivatives exhibit promising cytotoxic activity, positioning them as potential candidates for further development as anticancer agents.