4,5-dichlorizothiazole-3-carboxylates and pyridine-containing derivatives of benzocyclopentaquinolines and benzacridines: synthesis and quantumchemical modeling of physicochemical properties and dependence structure–biological activity

Benzocyclopentaquinolines and benzacridines were obtained via cascade three-component condensation of substituted aldehydes, 1,3-cycloalkyldiketones and 2-naphthylamine or 1,5-diaminonaphthalene with a yield of 60–88 %. The synthesized polynitrogen heterocyclic compounds are of interest for biotesting for various types of activity and also as bulk ligands for obtaining metal complexes – promising catalysts for cross-combination reactions. Using the quantum chemical modeling method by conducting nonempirical calculations with a theory level of HF/6-31G, a complete optimization of geometric parameters was carried out and the electronic structure of 18 esters of 4,5-dichlorothiazole carboxylic acid with substituted benzocyclopentaquinolines and benzoacridines was determined.