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The aim of the work is to synthesis and examines novel 4-amino-5-(naphth-2-oyl)-2-methyl-phenylaminothiazole by experimental and theoretical spectroscopic investigations and to identify its structural and biological properties. The vibrational behaviour of the title molecule was extracted by using Fourier transform infrared analysis. The experimental FT-IR (400–4000 cm-1) spectrum of 4-amino-5-(naphth-2-oyl)-2-methyl-phenyl-aminothiazole has been recorded in the solid phase. The UV-visible spectrum was recorded by using a UV-Visible spectrophotometer and correlated with the TD-DFT method. Hydrogen (1H) nuclear magnetic resonance spectrum was also recorded. The geometry optimization has been performed to analyze the 4-amino-5-(naphth-2-oyl)-2-methyl-phenyl-amino-thiazole active sites with bonding features. For identifying the bio-activity of the title molecule, docking studies have been performed by using molecular docking software.