Chemistry can be defined as the study of matter and the changes it undergoes. You¡¯ll sometimes hear it called the central science because it is the connection between physics and all the other sciences, starting with biology. 96-53-7, Name is 4,5-Dihydrothiazole-2-thiol, molecular formula is , belongs to thiazoles compound. In a document, author is Jayasudha, J., SDS of cas: 96-53-7.
Molecular Docking, Spectroscopic, and Computational Studies of 2-{3-(4-Chlorophenyl)-5-[4-(Propan-2-yl) Phenyl]-4, 5-Dihydro-1H-Pyrazol-1-yl}-1, 3-Thiazol-4(5H)-One
FTIR and FT-Raman of the crystallized structure of 2-{3-(4-Chlorophenyl)-5-[4-(propan-2-yl) phenyl]-4, 5-dihydro-1H-pyrazol-1-yl}-1, 3-thiazol-4(5H)-one has been recorded and vibrational contour of the compound was investigated with the succor of density functional theory. Based on the calculated frequencies, the vibrational assignments are found to be good with experimental spectra. The complete vibrational assignments are executed by potential energy distributions (PED) of the vibrational modes. The ground state molecular structure of the compound has been scrutinized by hybrid functional B3LYP with 6-31 G/6-311G basis sets. Molecular geometrical parameters such as bond length, bond angles were calculated with the same method. The energy bandgap of the title molecule was found using HOMO and LUMO calculations. It is evident that the negative charge covers the C = O group and the positive region covers the phenyl rings. Noncovalent interactions like Van der Waals and hydrogen interactions were described from electron delocalization function and these interactions in the title molecule has carried out from reduced density gradient using Multiwfn. Further extended our study to find the eminent hydrophobicity of the compound, binding ability with protein Parathyroid hormone secretion stimulant and neuropeptide protein 1HFF, 3FFD, 3C4M, and 2E7A was predicted through molecular docking analysis and that have good biological activities.
Sometimes chemists are able to propose two or more mechanisms that are consistent with the available data. If a proposed mechanism predicts the wrong experimental rate law, however, the mechanism must be incorrect.Welcome to check out more blogs about 96-53-7, in my other articles. SDS of cas: 96-53-7.
Reference:
Thiazole | C3H3NS – PubChem,
,Thiazole | chemical compound | Britannica