Via electrochemical approach, the effect of [4-(4-chloro-phenylazo)-3-hydroxy-5-phenylamino-thiophen-2-yl]- phenyl-methanone (TD) as a corrosion inhibitor for the corrosion of carbon steel (CS) in 1.0 M HCl solution has been demonstrated. Electrochemical examination, surface analysis, and theoretical studies (quantum chemistry and molecular dynamic) were used to examine the efficiency of the inhibitor. Both inhibitor concentration and temperature were found to induce inhibitory responses. According to the findings, this compound acts as a mixed-type inhibitor. It also behaves according to the Langmuir and Henry adsorption isotherms. Thermodynamic parameters were calculated and discussed. Polarization data showed that the examined compounds significantly adsorbed on the steel surface, which rises the inhibition efficiency up to 95 % in the presence of 5 × 10−5 M at 25°C. The predicted molecular dynamics (MD) simulation and quantum chemistry results revealed good consistency with the experimental work