This study explores the corrosion inhibition of C38 steel in a 1 M hydrochloric acid (HCl) solution using a novel benzoxazole-2-thione compound. The inhibitor was synthesized and structurally characterized by both ¹H NMR (DMSO-d₆/TMS) and ¹³C NMR spectroscopy. Electrochemical techniques, including Tafel polarization and electrochemical impedance spectroscopy, were employed to evaluate the inhibition performance. The results indicate that the benzoxazole-2-thione significantly reduces the corrosion rate, achieving a maximum inhibition efficiency of 95.25% at a concentration of 10⁻⁴ M. To gain deeper insights into the inhibition mechanism, theoretical methods such as density functional theory, Monte Carlo simulations, and molecular dynamics were applied to investigate the adsorption behavior of the compound on the steel surface. The adsorption process follows the Langmuir isotherm model, suggesting the coexistence of physisorption and chemisorption interactions. Surface morphology and elemental composition analyses using scanning electron microscopy coupled with energy-dispersive X-ray spectroscopy (SEM-EDX) confirm the formation of a protective inhibitor film on the steel surface.