Spectroscopic, Structural, and Computational Characterization of a NovelPiperidyl-Sulphonyl-Thiazolidinone Derivative

Introduction: This study aimed to present the design and synthesis of a novel heterocyclic compound featuring three pharmacophores: piperidyl, sulphonyl, and thiazolidinone. The objective was to evaluate its structural features and pharmacokinetic potential for medicinal applications. Methods: The compound was synthesized via a stepwise route starting with piperidone hydrochloride, followed by tosylation, condensation with thiosemicarbazide, and cyclization with dimethyl acetylenedicarboxylate. The final product was purified and characterized using highperformance liquid chromatography, Fourier-transform infrared spectroscopy, ultraviolet-visible spectroscopy, nuclear magnetic resonance spectroscopy, and high-resolution mass spectrometry. Computational analysis was performed using the SwissADME platform. Results: Spectral data confirmed the formation and purity of the compound, with characteristic peaks validating the presence of key functional groups. Computational predictions indicated a favorable drug-likeness profile, with minor deviations observed in parameters, such as topological polar surface area. Limited gastrointestinal absorption and blood–brain barrier permeability were also observed. Discussion: The spectroscopic and in silico findings confirmed that the compound has a welldefined structure and favorable physicochemical properties. Although the elevated polarity may hinder membrane permeability, the compound remains promising and is consistent with the reported behavior of thiazolidinone-based molecules. Conclusion: The synthesized piperidyl-sulphonyl-thiazolidinone derivative shows potential as a chemically well-characterized scaffold with preliminary in-silico support. However, its biological validation remains to be performed.