1-(1,3-Benzothiazol-2-yl)propan-2-ol

In the title compound, C10H11NOS, the asymmetric unit contains two molecules. The structure is stabilized by an intermolecular O-(HN)-N-... hydrogen bond

Methyl 2-oxo-2,3-dihydro-1,3-benzothiazole-3-acetate

The title compound, C10H9NO3S, crystallizes with two molecules in the asymmetric unit. The crystal packing is stabilized by van der Waals forces

Ethyl 3-methyl-1-oxo-4H-1,4-benzothiazine-2-carboxylate

The crystal structure of the title compound, C12H13NO3S, is stabilized by intermolecular N - H (. . .) O hydrogen bonds, which are formed between the NH groups and the sulfoxide O atoms

Synthesis, anticancer evaluation in vitro, DFT, Hirshfeld surface analysis of some new 4-(1,3-benzothiazol-2-yl)-3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one derivatives

A 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. © 2019 Elsevier B.V