An Efficient Procedure of Synthesis, DFT Calculation and Theoretical Investigation of 4‐Thiazolidinone Fused Thiopyrimidine Derivatives as Antimicrobial Agents.

Ghoneim, Amira Atef; Zordok, Wael A.

We describe the synthesis of new series of thiazolo[4,5-d]thiopyrimidine derivatives 8 and 9 by reaction of 2-(phenylimino)-5-(thiophen-2-ylmethylene)thiazolidin-4-one 6 and 7 with thiourea in the presence of 5% KOH. We predict dipole moment, the geometry, bond angles and bond length by used DFT method and also used quantum chemical calculations to predict the reactivity and stability of new compounds through energy gap between HOMO and LUMO and DFT calculations give agree based on experimental elucidated of some newly compounds as IR, 1H-NMR, 13C-NMR. Compounds 8 and 9 were screened for in vitro antimicrobial activity Bacillus subtilis and Staphylococcus aureus as examples of bacterial strains and also antifungal activities. (Aspergillus flavus and Candida albicans). Compound 8 was showed higher activity than compound 9.

THIOUREA; ANTI-infective agents; BOND angles; CHEMICAL bond lengths; ASPERGILLUS flavus; BAND gaps

Polycyclic Aromatic Compounds, 2022, Vol 42, Issue 8, p5352

1040-6638

Academic Journal

10.1080/10406638.2021.1934491