2-(2-methoxyacetamido)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 117442
• Molecular Formular: C7H8N2O4S
• Molecular Mass: 216.21442
• Monoisotopic Mass: 216.02047775
• SMILES: c1(nc(NC(=O)COC)sc1)C(=O)O
• Canonical SMILES: COCC(=O)Nc1nc(cs1)C(=O)O
• InChI: InChI=1S/C7H8N2O4S/c1-13-2-5(10)9-7-8-4(3-14-7)6(11)12/h3H,2H2,1H3,(H,11,12)(H,8,9,10)
• InChIKey: VBKGGOIGCMYTLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyacetamido)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(2-methoxyacetamido)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-[(Methoxyacetyl)amino]-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11564925
• PubChem SID: 162090831
• PubChem CID: 28858234

CALCULATED PROPERTIES

• Acid pKa: 3.1607192
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8908021
• LogD (pH = 7.4): -3.029126
• Log P: 0.42331067
• Molar Refractivity: 48.9403 cm^3
• Polarizability: 18.170307 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.44

Product Information

• Purity: 95+%