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

• ChemBase ID: 117359
• Molecular Formular: C12H10N2O4S
• Molecular Mass: 278.2838
• Monoisotopic Mass: 278.03612781
• SMILES: c1(nc(NC(=O)c2c(OC)cccc2)sc1)C(=O)O
• Canonical SMILES: COc1ccccc1C(=O)Nc1scc(n1)C(=O)O
• InChI: InChI=1S/C12H10N2O4S/c1-18-9-5-3-2-4-7(9)10(15)14-12-13-8(6-19-12)11(16)17/h2-6H,1H3,(H,16,17)(H,13,14,15)
• InChIKey: FQGWSUSJPKNODB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09992535
• PubChem SID: 162102100
• PubChem CID: 17039037

CALCULATED PROPERTIES

• Acid pKa: 3.160642
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.02034155
• LogD (pH = 7.4): -1.1660231
• Log P: 2.2939353
• Molar Refractivity: 69.6206 cm^3
• Polarizability: 25.730286 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.384

Product Information

• Purity: 95+%