This study presents a comprehensive density functional theory (DFT) investigation of 2‐phenylbenzo[ d ]thiazole, focusing on its spectroscopic, electronic, and intermolecular properties. The molecular geometry was optimized using the B3LYP/6‐311++G(d,p) basis set, and the calculated vibrational frequencies showed strong agreement with experimental FT‐IR spectra, validating the reliability of the DFT method. Molecular electrostatic potential (MEP) and electron localization function (ELF) analyses revealed the electron density distribution and potential reactive sites. Hirshfeld surface analysis provided insights into the crystal packing and highlighted key intermolecular interactions, particularly hydrogen bonding. Molecular docking studies, performed with selected protein targets, indicated favorable binding affinities, suggesting potential biological activity. Collectively, these findings advance the understanding of the structural, electronic, and pharmacological characteristics of 2‐phenylbenzo[ d ]thiazole and underscore the effectiveness of DFT‐based approaches in predicting molecular behavior and bioactivity.