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

• ChemBase ID: 117246
• Molecular Formular: C7H8N2O4S
• Molecular Mass: 216.21442
• Monoisotopic Mass: 216.02047775
• SMILES: c1(nc(CC(=O)O)cs1)NC(=O)OC
• Canonical SMILES: COC(=O)Nc1nc(cs1)CC(=O)O
• InChI: InChI=1S/C7H8N2O4S/c1-13-7(12)9-6-8-4(3-14-6)2-5(10)11/h3H,2H2,1H3,(H,10,11)(H,8,9,12)
• InChIKey: UMAQRRPBEHWPDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(methoxycarbonyl)amino]-1,3-thiazol-4-yl}acetic acid
• IUPAC Traditional name: {2-[(methoxycarbonyl)amino]-1,3-thiazol-4-yl}acetic acid
• Synonyms: {2-[(Methoxycarbonyl)amino]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD09864124
• PubChem SID: 162102052
• PubChem CID: 28377738

CALCULATED PROPERTIES

• Acid pKa: 3.5745866
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7313188
• LogD (pH = 7.4): -2.1577134
• Log P: 1.1968887
• Molar Refractivity: 48.1619 cm^3
• Polarizability: 18.174349 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.142

Product Information

• Purity: 95+%