Novel 1,3,4-thiadiazole derivatives were synthesized and evaluated for antimicrobial, antioxidant, and anticancer activities. The structures were confirmed using spectroscopic and elemental analysis. Molecular docking and DFT studies were performed to study their binding and electronic properties. The compound with the best docking score was selected for further biological evaluation. ADMET analysis was used to assess drug-likeness and pharmacokinetic properties. SAR studies revealed that substituents play an important role in biological activity. Overall, these compounds show potential as multifunctional therapeutic agents.