Experimental and computational insights for identification of dialkyl 5-oxo-5H-[1,3] thiazolo[3,2-a]pyrimidine-2,3-dicarboxylates

Document Type : Research Article

Authors

1 Department of Chemistry, Zanjan Branch, Islamic Azad University, P.O. Box 49195-467, Zanjan, Iran

2 Department of Chemistry, Faculty of science, East Tehran branch, Islamic Azad university, Qiam Dasht, Tehran, Iran

3 Department of Chemistry, University of Zanjan, P.O. Box 45195-313, Zanjan, Iran

Abstract

The two-component reaction of 2-thiouracil and dialkyl acetylenedicarboxylate in solvent-free conditions occurred under thermal conditions and dialkyl 5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxylate derivatives produced were formed. The reaction proceeded smoothly and cleanly under mild reaction conditions. The structures of the products were confirmed by IR, 1H NMR, 13C NMR, and elemental analysis. We also used ethyl phenylacetylenecarboxylate and methyl acetylenecarboxylate in this reaction, but no reaction happened. Stability, dipole moment, and global reactivity parameters of the dimethyl 5-oxo-5H-[1,3]thiazolo[3, 2-a]pyrimidine-2,3-dicarboxylate molecule were calculated at the CAM-B3LYP/6-311G(d,p) level of theory.

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History

  • Receive Date: 23 November 2022
  • Revise Date: 10 December 2022
  • Accept Date: 26 January 2023

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