2-(3,5-dimethoxybenzamido)-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 115729
• Molecular Formular: C13H12N2O5S
• Molecular Mass: 308.30978
• Monoisotopic Mass: 308.04669249
• SMILES: c1(nc(NC(=O)c2cc(cc(c2)OC)OC)sc1)C(=O)O
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)Nc1scc(n1)C(=O)O
• InChI: InChI=1S/C13H12N2O5S/c1-19-8-3-7(4-9(5-8)20-2)11(16)15-13-14-10(6-21-13)12(17)18/h3-6H,1-2H3,(H,17,18)(H,14,15,16)
• InChIKey: MGPSBWCSNOXZTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethoxybenzamido)-1,3-thiazole-4-carboxylic acid
• IUPAC Traditional name: 2-(3,5-dimethoxybenzamido)-1,3-thiazole-4-carboxylic acid
• Synonyms: 2-[(3,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11564874
• PubChem SID: 162101456
• PubChem CID: 28858077

CALCULATED PROPERTIES

• Acid pKa: 3.1606467
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.17798248
• LogD (pH = 7.4): -1.3215879
• Log P: 2.136264
• Molar Refractivity: 76.0838 cm^3
• Polarizability: 28.286182 Å^3
• Polar Surface Area: 97.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.453

Product Information

• Purity: 95+%