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

• ChemBase ID: 30062
• Molecular Formular: C15H11N3O2S
• Molecular Mass: 297.33174
• Monoisotopic Mass: 297.05719761
• SMILES: n1c(scc1c1cnccc1)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)Nc1scc(n1)c1cccnc1
• InChI: InChI=1S/C15H11N3O2S/c19-14(20)10-3-1-5-12(7-10)17-15-18-13(9-21-15)11-4-2-6-16-8-11/h1-9H,(H,17,18)(H,19,20)
• InChIKey: GYBUNGLVJFAWIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01465583
• PubChem SID: 160993369
• PubChem CID: 704589

CALCULATED PROPERTIES

• Acid pKa: 4.8562236
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3884327
• LogD (pH = 7.4): 0.6303656
• Log P: 2.801695
• Molar Refractivity: 79.0894 cm^3
• Polarizability: 31.204418 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