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

• ChemBase ID: 125792
• Molecular Formular: C11H7F3N2O2S
• Molecular Mass: 288.2456896
• Monoisotopic Mass: 288.01803313
• SMILES: FC(F)(F)c1cccc(c1)c1nsc(c1N)C(=O)O
• Canonical SMILES: OC(=O)c1snc(c1N)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H7F3N2O2S/c12-11(13,14)6-3-1-2-5(4-6)8-7(15)9(10(17)18)19-16-8/h1-4H,15H2,(H,17,18)
• InChIKey: KVMCEGAWQYTFKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 82114-19-0
• PubChem SID: 162220139
• PubChem CID: 192344; 54833
• Chemspider ID: 49508
• KEGG ID: D02896
• Unique Ingredient Identifier: 83N680M457
• Wikipedia Title: Amflutizole

CALCULATED PROPERTIES

• Acid pKa: 3.9021513
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.860974
• LogD (pH = 7.4): 0.25225243
• Log P: 3.4648798
• Molar Refractivity: 64.4776 cm^3
• Polarizability: 23.789028 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true