4-{[5,5-bis(hydroxymethyl)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]amino}benzoic acid

• ChemBase ID: 13072
• Molecular Formular: C12H12N2O5S
• Molecular Mass: 296.29908
• Monoisotopic Mass: 296.04669249
• SMILES: c1c(ccc(c1)C(=O)O)NC1=NC(=O)C(S1)(CO)CO
• Canonical SMILES: OCC1(CO)SC(=NC1=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H12N2O5S/c15-5-12(6-16)10(19)14-11(20-12)13-8-3-1-7(2-4-8)9(17)18/h1-4,15-16H,5-6H2,(H,17,18)(H,13,14,19)
• InChIKey: XHMVPBDCSHQQQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5,5-bis(hydroxymethyl)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]amino}benzoic acid
• IUPAC Traditional name: 4-{[5,5-bis(hydroxymethyl)-4-oxo-1,3-thiazol-2-yl]amino}benzoic acid
• Synonyms: 4-(5,5-Bis-hydroxymethyl-4-oxo-4,5-dihydro-thiazol-2-ylamino)-benzoic acid

Database IDs

• MDL Number: MFCD03110208
• PubChem SID: 160976379
• PubChem CID: 745615

CALCULATED PROPERTIES

• Acid pKa: 4.6061783
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.85567874
• LogD (pH = 7.4): -2.6319084
• Log P: 0.08933155
• Molar Refractivity: 73.4026 cm^3
• Polarizability: 27.550087 Å^3
• Polar Surface Area: 119.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false