Rezania, Jafar; Behzadi, Hadi; Shockravi, Abbas; Ehsani, Morteza; Akbarzadeh, Elahe published the artcile< Synthesis and DFT calculations of some 2-aminothiazoles>, Name: 2-Amino-4-(3-nitrophenyl)thiazole, the main research area is aminothiazole preparation green chem DFT calculation; ketone aryl thiourea cyclization iodine catalyst.
A series of 2-aminothiazole derivatives I (R = C6H5, 3-pyridyl, 3-O2NC6H4, etc.) has been synthesized by the reaction of acetyl compounds RC(O)CH3 with thiourea and iodine as catalyst under solvent-free condition, a green chem. method. The quantum chem. calculations at the DFT/B3LYP level of theory in gas phase were carried out for starting acetyl derivatives The HOMO and LUMO and related reactivity descriptor of acetyl derivatives, as well as, enthalpy of reactions are calculated in order to investigate the reaction properties of acetyl compounds and yields of the reactions. The calculated reactivity descriptors are well correlated to activity of different acetyl derivatives
Journal of Molecular Structure published new progress about Alkyl aryl ketones Role: PRP (Properties), RCT (Reactant), RACT (Reactant or Reagent). 57493-24-0 belongs to class thiazole, and the molecular formula is C9H7N3O2S, Name: 2-Amino-4-(3-nitrophenyl)thiazole.
Referemce:
Thiazole | C3H3NS – PubChem,
Thiazole | chemical compound | Britannica