4-[(2-amino-4-oxo-4,5-dihydro-1,3-thiazol-5-ylidene)methyl]benzoic acid

• ChemBase ID: 113958
• Molecular Formular: C11H8N2O3S
• Molecular Mass: 248.25782
• Monoisotopic Mass: 248.02556313
• SMILES: N1=C(S/C(=C\c2ccc(C(=O)O)cc2)/C1=O)N
• Canonical SMILES: OC(=O)c1ccc(cc1)/C=C/1\SC(=NC1=O)N
• InChI: InChI=1S/C11H8N2O3S/c12-11-13-9(14)8(17-11)5-6-1-3-7(4-2-6)10(15)16/h1-5H,(H,15,16)(H2,12,13,14)/b8-5-
• InChIKey: XAAJPLDVJNMAIC-YVMONPNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-amino-4-oxo-4,5-dihydro-1,3-thiazol-5-ylidene)methyl]benzoic acid
• IUPAC Traditional name: 4-{[(5Z)-2-amino-4-oxo-1,3-thiazol-5-ylidene]methyl}benzoic acid
• Synonyms: 4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5(4H)-ylidene)methyl]benzoic acid

Database IDs

• MDL Number: MFCD05885486
• PubChem SID: 162098793
• PubChem CID: 2052606

CALCULATED PROPERTIES

• Acid pKa: 4.0657916
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.32120305
• LogD (pH = 7.4): -1.9948858
• Log P: 1.1252668
• Molar Refractivity: 65.4564 cm^3
• Polarizability: 24.20104 Å^3
• Polar Surface Area: 92.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.509

Product Information

• Purity: 90+%