In Vitro Antioxidant Properties Evaluation, DFT Analyses, NBO, Fukui Functions, Molecular Docking, and In Silico ADME/T Studies of Some 2(3H)‐Benzothiazolone Schiff Based as a Potential Antioxidant Agent

Five Schiff base derivatives derived from 3‐methyl‐6‐imino‐benzothiazol‐2(3H)‐one were synthesized and assessed for their antioxidant properties, using four in vitro tests. The phenolic compound 4d showed the greatest activity, outperforming BHT standard. Meanwhile, the compound 4c was the strongest, according to the ABTS and FRAP assay. Although, for the phenanthroline method, the compound 4d was the strongest among them. The DFT calculations performed in ethanol, including geometry optimization and global reactivity descriptors, showed that the 4a derivative displays the most chemically reactive. Likewise, DFT calculations revealed that the SPLET‐type mechanism best describes their radical‐scavenging behavior. Moreover, SAR study revealed that ─OH at ortho position gives the highest antioxidant activity. Besides, NBO and Fukui functions were established. Molecular docking was performed against Cytochrome c Peroxidase enzyme (PDB ID: 2X08) showed a strong binding affinities for all compounds (docking scores: −8.31 to −8.65 kcal/mol). Moreover, in silico ADME/T examinations were evaluated using online tools as SwissADME, suggesting favorable drug‐like properties. These findings highlight the compounds potential as promising antioxidant agents and provide a foundation for future therapeutic development.