Structure property relationship in two thiazole derivatives: Insights of crystal structure, Hirshfeld surface, DFT, QTAIM, NBO and molecular docking studies

Singh, Krishna Ravi; Lohith, T.N.; Nag, Tamali; Anandalwar, Sridhar M.; Sadashiva, M. P.

doi:10.1080/15421406.2023.2194596

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Table 1 Optimization Of the Reaction Condition...1

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2023

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“…Currently, the evolution of computational chemistry, algorithms, molecular modeling and simulations have established productive methods for the prediction of molecular behavior. 22 23 As a result, understanding of chemical reactions and reaction mechanisms to procure new synthetic materials is a conceptual plan. The quantum collection of global and local reactive descriptors to measure the reactivity of molecular systems has emanated by DFT concept.…”

Section: Table 1 Optimization Of the Reaction Condition...mentioning

confidence: 99%

Regioselective Synthesis of 2,4- and 2,5-Disubstituted 1,3-Thiazoles from 2-Oxo-2-(amino)ethanedithioates via Base-Catalyzed Cyclization

Sadashiva,

Singh,

Santhosh

et al. 2023

Synthesis

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We herein report efficient methods for synthesis of 2,4- and 2,5-disubstituted-1,3-thiazoles 3(a-i) and 5(a-k) by the cyclization of 2-oxo-2-(amino)ethanedithioates with TosMIC and α-haloketones in high yields. The structures 3a and 5a were confirmed based on X-ray crystallographic studies. In addition, investigation of ground state geometry, electronic and molecular structural properties, FMOs, global reactivity descriptors, MEP and NCI analyses predicted to access the information related to the stability, reactivity, and strength of the interactions present in the molecules by quantum chemical calculations. Further, the potency of derivatives tested against the SARS-Cov2 receptor (PDB ID: 7mc6) via molecular docking approach with binding scores of –6.0 to –8.4 kcal/mol.

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Section: Table 1 Optimization Of the Reaction Condition...mentioning

confidence: 99%