Solvent free synthesis, computational studies and in-silico admet analysis of some 3H spiro[1,3-benzothiazole –derivatives]

Abstract

The synthesis of three spiro compounds has been achieved by a solvent-free method, and the compounds have been fully characterized.  The crystal X-ray structure of 3H spiro[1,3-benzothiazole-2,1’-cyclohexane] (1) has been presented. Compound 1 crystallizes in the Orthorhombic space group Pna21 with four (4) molecules in the unit cell characterized by unit cell parameters a = 7.7154(5) Å, b = 17.015(1) Å, c = 8.0771(5) Ǻ, α = β= γ = 90°.  The experimental bond lengths and bond angles have been compared with DFT-computed results. The Hirshfeld surface analysis of compound 1 showed that H-H interaction accounted for 68.9% of the overall crystal packing, the C-H (18.5%), S-H (9.6%), and N-H (3.0%). The in-silico ADMET carried out on the compounds showed that the compounds can be good candidates as potential drugs.

KEY WORDS: In-silico ADMET analysis, Computational, Spiro compounds, Cycloalkanone, Hirshfeld analysis 

Bull. Chem. Soc. Ethiop. 2026, 40(1), 105-118.                                                           

DOI: https://dx.doi.org/10.4314/bcse.v40i1.9