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The present investigation elucidates the effectiveness of a newly developed organic inhibitor, namely 6,6-diphenyl-2,3-dihydroimidazo[2,1-b]thiazol-5(6H)-one (PHIT) in inhibiting the corrosion of N80 carbon steel (N80-CS) in 15 wt% HCl at 303 K. An integrative approach combining theoretical insights through Density Functional Theory (DFT) and molecular dynamics (MD) simulations with empirical data derived from a suite of analytical techniques (namely, weight loss measurements, electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDP), and scanning electron microscopy (SEM)), was employed to assess the corrosion inhibition performance. The research identified the thiazolone fragment as the predominant site of activity within the PHIT molecule. According to EIS results, a significant reduction in the effective double-layer capacitance from 174 (blank) to 36.17 μF/cm² was …