2-{[4-(trifluoromethoxy)phenyl]amino}-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 117303
• Molecular Formular: C11H7F3N2O3S
• Molecular Mass: 304.2450896
• Monoisotopic Mass: 304.01294775
• SMILES: c1(nc(sc1)Nc1ccc(OC(F)(F)F)cc1)C(=O)O
• Canonical SMILES: OC(=O)c1csc(n1)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C11H7F3N2O3S/c12-11(13,14)19-7-3-1-6(2-4-7)15-10-16-8(5-20-10)9(17)18/h1-5H,(H,15,16)(H,17,18)
• InChIKey: VVBUCYMUOHPRLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(trifluoromethoxy)phenyl]amino}-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-{[4-(trifluoromethoxy)phenyl]amino}-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-{[4-(trifluoromethoxy)phenyl]amino}-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11986872
• PubChem SID: 162102288
• PubChem CID: 33679301

CALCULATED PROPERTIES

• Acid pKa: 3.9253309
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.645953
• LogD (pH = 7.4): 1.0285522
• Log P: 4.230759
• Molar Refractivity: 59.1804 cm^3
• Polarizability: 23.394665 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.25776

Product Information

• Purity: 95+%