3-{[4-(pyridin-2-yl)-1,3-thiazol-2-yl]amino}benzoic acid

• ChemBase ID: 11046
• Molecular Formular: C15H11N3O2S
• Molecular Mass: 297.33174
• Monoisotopic Mass: 297.05719761
• SMILES: c1(nc(sc1)Nc1cccc(c1)C(=O)O)c1ccccn1
• Canonical SMILES: OC(=O)c1cccc(c1)Nc1scc(n1)c1ccccn1
• InChI: InChI=1S/C15H11N3O2S/c19-14(20)10-4-3-5-11(8-10)17-15-18-13(9-21-15)12-6-1-2-7-16-12/h1-9H,(H,17,18)(H,19,20)
• InChIKey: AHNQVGWWBKRTON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(pyridin-2-yl)-1,3-thiazol-2-yl]amino}benzoic acid
• IUPAC Traditional name: 3-{[4-(pyridin-2-yl)-1,3-thiazol-2-yl]amino}benzoic acid
• Synonyms: 3-(4-Pyridin-2-ylthiazol-2-ylamino)benzoic acid

Database IDs

• CAS Number: 315702-87-5
• MDL Number: MFCD01325955
• PubChem SID: 160974353
• PubChem CID: 704421

CALCULATED PROPERTIES

• Acid pKa: 4.7412353
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7864249
• LogD (pH = 7.4): 1.0094911
• Log P: 3.6150508
• Molar Refractivity: 78.7174 cm^3
• Polarizability: 31.212273 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false