CHIN-HUNG LAI2026-10-162026-10-162019-12-15Pure ID: 15237623Pure UUID: cc463abc-ca25-4645-85b8-e7b9db1fb8cc10.1016/j.molstruc.2019.126910https://www.scopus.com/pages/publications/85070548325https://scholars.csmu.edu.tw/handle/123456789/22280A new method for synthesizing compounds having benzothiazole and pyrazole moieties in their backbone has been successfully performed, based on the rearrangement of pyrazolylylidene-pyranopyrazolone in the presence of o-aminothiophenol in hot n-butanol. The new compound has been alkylated with different alkylating agents under phase transfer catalysis conditions. A Hirshfeld surface analysis for visually analyzing intermolecular interactions in crystal structures employing molecular surface contours and 2D fingerprint plots has been used to examine molecular shapes. The gas-phase geometries of the new compound and one alkylated derivative were studied by the DFT-B3LYP method. The anticancer properties of the compounds obtained have been evaluated.enjournal article