The inhibitory action of three benzazole based molecules namely 2-methyl benzimidazole (2-MBI), 2-methyl benzothiazole (2-MBT) and 2-mercapto benzthiazole (2-SHBT) in 1 M HC1 solution was studied by gravimetric analysis and electrochemical impedance spectroscopy (EIS). Results showed that the inhibitor adsorption on the iron surface was according to Langmuir adsorption isotherm for 2-MBI and 2-MBT and Flory Huggins Isotherm for 2-SHBT. Surface roughness obtained by Atomic Forced Microscopy (AFM) revealed that a good inhibitor decreases the surface roughness significantly which can be related to the formation of more integrated molecular film of inhibitor on steel surface. Based on contact angle (CA) measurements as the efficiency of the inhibitor molecules improve the hydrophobicity increases. These three molecules were chosen to see the effect of introducing sulfur atom into the structure the main effect of which would be on electronic parameters. To better understand this effect, the quantum chemical descriptors including: E-HOMO, E-LUMO, energy gap (Delta E), dipole moment (mu), hardness (eta), softness (sigma), electronegativity index (chi), fraction of electrons transferred (Delta N), that are most relevant to the potential action of a molecule as corrosion inhibitor, have been calculated in water and vacuum. Electronic parameters of these three inhibitors have been studied using DFT/B3LYP, and HF methods with 6-31G (d,p) basis set. (C) 2014 Elsevier B.V. All rights reserved.