2-[(2,4-dimethoxyphenyl)amino]-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 115898
• Molecular Formular: C12H12N2O4S
• Molecular Mass: 280.29968
• Monoisotopic Mass: 280.05177787
• SMILES: c1(nc(sc1)Nc1c(cc(cc1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(OC)ccc1Nc1scc(n1)C(=O)O
• InChI: InChI=1S/C12H12N2O4S/c1-17-7-3-4-8(10(5-7)18-2)13-12-14-9(6-19-12)11(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: PZMSFLMPKPHKJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04117335
• PubChem SID: 162100706
• PubChem CID: 2758434

CALCULATED PROPERTIES

• Acid pKa: 3.9249496
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8994045
• LogD (pH = 7.4): -0.71796006
• Log P: 2.4843051
• Molar Refractivity: 69.0365 cm^3
• Polarizability: 26.336609 Å^3
• Polar Surface Area: 80.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.806

Product Information

• Purity: 95%