2-[(1-phenylethyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 122180
• Molecular Formular: C13H11F3N2O2S
• Molecular Mass: 316.2988496
• Monoisotopic Mass: 316.04933326
• SMILES: c1(c(sc(n1)NC(c1ccccc1)C)C(=O)O)C(F)(F)F
• Canonical SMILES: CC(c1ccccc1)Nc1sc(c(n1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C13H11F3N2O2S/c1-7(8-5-3-2-4-6-8)17-12-18-10(13(14,15)16)9(21-12)11(19)20/h2-7H,1H3,(H,17,18)(H,19,20)
• InChIKey: XQIRHLUYXPQAKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-phenylethyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-[(1-phenylethyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-((1-phenylethyl)amino)-4-(trifluoromethyl)thiazole-5-carboxylic acid

Database IDs

• PubChem SID: 162216533
• PubChem CID: 16394834

CALCULATED PROPERTIES

• Acid pKa: 3.9192655
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3966572
• LogD (pH = 7.4): 0.7802792
• Log P: 3.983836
• Molar Refractivity: 72.6069 cm^3
• Polarizability: 26.193666 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true