Functionalized 1,3-thiazole derivatives: synthesis, physicochemical properties, and antitumor activity. The aim of the study was to obtain novel functionalized 1,3-thiazole derivatives, perform the targeted synthesis of thiazole-containing compounds with anticancer activity, establish the structure-activity relationship (SAR), and evaluate the potential of the synthesized compounds as antitumor agents. Methods of organic synthesis, purification, and structural characterization of the synthesized compounds using IR, 1H, 13C NMR-spectroscopy, mass spectrometry, and elemental analysis were employed in this work. Antitumor activity was evaluated in vitro against the NCI-60 cancer cell line panel and selected cell lines, determining the GI50, TGI, and LC50 parameters. Molecular docking, COMPARE analysis, and ADMET modeling were applied to predict potential mechanisms of action, pharmacokinetic profiles, and to establish structure-activity relationships. A series of functionalized 1,3-thiazoles with various substituents at the C(2), C(4), and C(5) positions, a series of sunitinib analogs, and a series of thiazole-containing rhodanyls (rhodanines) were synthesized. The influence of the thiazole ring on the level of biological activity was established. It was demonstrated that certain thiazole-containing sunitinib analogs and thiazole-containing rhodanyls exhibit pronounced antitumor activity. The scientific novelty of the work lies in the development of novel approaches to the synthesis of functionalized 1,3-thiazole derivatives, particularly utilizing the "halogen dance" rearrangement, and in establishing new synthetic platforms based on these derivatives for further functionalization. Efficient methods for the modification of the 1,3-thiazole core have been proposed, enabling the preparation of a wide range of novel functionalized derivatives. New thiazole-containing rhodanyls and thiazole analogs of sunitinib were synthesized, the patterns of their antitumor activity were established, and compounds with high anti-proliferative potential were identified. The obtained experimental and in silico data provide a foundation for the further rational design of biologically active functionalized 1,3-thiazoles. The research results have been published in scientific journals and presented at Ukrainian national scientific conferences. They can be utilized in future research aimed at developing novel potential antitumor agents, as well as in the educational process for teaching organic, medicinal, and bioorganic chemistry. Scope of application: bioorganic chemistry, organic chemistry, and medicinal chemistry
