2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid hydrate

• ChemBase ID: 310257
• Molecular Formular: C11H8F3NO3S
• Molecular Mass: 291.2463296
• Monoisotopic Mass: 291.01769878
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)O.O
• Canonical SMILES: OC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F.O
• InChI: InChI=1S/C11H6F3NO2S.H2O/c12-11(13,14)7-3-1-6(2-4-7)9-15-8(5-18-9)10(16)17;/h1-5H,(H,16,17);1H2
• InChIKey: NYMMKWJXRDAUSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid hydrate
• IUPAC Traditional name: 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid hydrate
• Synonyms: 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid hydrate

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.276672
• LogD (pH = 7.4): 0.1282342
• Log P: 3.5780907
• Molar Refractivity: 69.2259 cm^3
• Polarizability: 22.022572 Å^3
• Polar Surface Area: 50.19 Å^2