4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid

• ChemBase ID: 5257
• Molecular Formular: C17H13FN2O3S
• Molecular Mass: 344.3601232
• Monoisotopic Mass: 344.06309151
• SMILES: c1(c2cc(c(cc2)F)C)nc(sc1)Nc1cc(c(cc1)C(=O)O)O
• Canonical SMILES: OC(=O)c1ccc(cc1O)Nc1scc(n1)c1ccc(c(c1)C)F
• InChI: InChI=1S/C17H13FN2O3S/c1-9-6-10(2-5-13(9)18)14-8-24-17(20-14)19-11-3-4-12(16(22)23)15(21)7-11/h2-8,21H,1H3,(H,19,20)(H,22,23)
• InChIKey: LKZZDHKJFDTYCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid
• IUPAC Traditional name: 4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid
• Synonyms: 4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid

Database IDs

• PubChem SID: 99444087; 160968686
• PubChem CID: 695906

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3858237
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.2933438
• LogD (pH = 7.4): 2.0295413
• Log P: 5.177836
• Molar Refractivity: 88.4848 cm^3
• Polarizability: 34.16183 Å^3
• Polar Surface Area: 82.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.69
• LOG S: -4.77
• Solubility (Water): 5.91e-03 g/l

DETAILS

DrugBank - DB07616

Drug information: experimental