2-[(1,3-thiazol-2-yl)carbamoyl]acetic acid

• ChemBase ID: 257102
• Molecular Formular: C6H6N2O3S
• Molecular Mass: 186.18844
• Monoisotopic Mass: 186.00991306
• SMILES: c1(NC(=O)CC(=O)O)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CC(=O)O
• InChI: InChI=1S/C6H6N2O3S/c9-4(3-5(10)11)8-6-7-1-2-12-6/h1-2H,3H2,(H,10,11)(H,7,8,9)
• InChIKey: BCETWEVGXCGUAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,3-thiazol-2-yl)carbamoyl]acetic acid
• IUPAC Traditional name: 2-[(1,3-thiazol-2-yl)carbamoyl]acetic acid
• Synonyms: 3-oxo-3-(1,3-thiazol-2-ylamino)propanoic acid

Database IDs

• MDL Number: MFCD11099580
• PubChem SID: 164313012
• PubChem CID: 12655699

CALCULATED PROPERTIES

• Acid pKa: 3.4845192
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5610713
• LogD (pH = 7.4): -2.9341114
• Log P: 0.4462274
• Molar Refractivity: 41.9468 cm^3
• Polarizability: 15.596541 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 0.064

Product Information

• Purity: 95%