Synthesis and quantum-chemical studies of new hybrid heterocyclic molecules derived from 3-(thiocyanatoacetyl)coumarin

Published: 13 November 2020 by MDPI in The 24th International Electronic Conference on Synthetic Organic Chemistry session General Organic Synthesis

https://doi.org/10.3390/ecsoc-24-08104

Abstract:

3-(Thiocyanatoacetyl)coumarin, prepared by reaction of 3-(bromoacetyl)coumarin with KSCN, reacts with primary aryl amines to give new hybrid heterocyclic products, 3-(3-aryl-2-imino-2,3-dihydrothiazol-4-yl)-2Н-chromen-2-ones. The structures and conformational features of the products have been studied by B3LYP-D3/6-311G(d,p) method.

Keywords: 3-(bromoacetyl) coumarin, 3-(thiocyanatoacetyl)coumarin, heterocyclization, thiazolidines, DFT calculations

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Alexander Bespalov