Tay, Funda published the artcileA quantum chemical DFT/HF study on acidity constants of some benzothiazole and thiazole derivatives, Formula: C13H10N2S, the publication is Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry (2014), 53B(1), 102-110, database is CAplus.
The acid dissociation (Ka) constants of some 4-and/or 6-substituted-2-aminobenzothiazole compounds have been investigated theor. The gas and aqueous phase geometries, thermal and solvation free energies have been calculated with full geometry optimization by using HF (6-31G(d)) and B3LYP (6-31G(d)) methods for 2-aminobenzothiazole, 2-aminothiazole derivatives and their fixed models. From the calculated acidity constants of investigated compounds, it has been detected that the protonation occurs at the the nitrogen atom of the amino group for 2-aminobenzothiazoles and at ring nitrogen atom for 2-aminothiazoles. Acceptable correlations have been observed between theor. (HF and B3LYP) and exptl. pKa values of the mols. with regression coefficients (R2 = 0.98, 0.86) and (R2 = 0.98, 0.85) for the protonation of benzothiazole and thiazole mols., resp. Theor. calculations also show that basicity of the studied compounds increase in the presence of electron donor substituents.
Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry published new progress about 56503-96-9. 56503-96-9 belongs to thiazole, auxiliary class Thiazole,Amine,Naphthalene, name is 4-(Naphthalen-1-yl)thiazol-2-amine, and the molecular formula is C11H14O2, Formula: C13H10N2S.
Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/thiazole,
Thiazole | chemical compound | Britannica