2-[(2-methoxy-5-methylphenyl)amino]-1,3-thiazole-4-carboxylic acid

• ChemBase ID: 115965
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: c1(nc(sc1)Nc1c(ccc(c1)C)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1Nc1scc(n1)C(=O)O)C
• InChI: InChI=1S/C12H12N2O3S/c1-7-3-4-10(17-2)8(5-7)13-12-14-9(6-18-12)11(15)16/h3-6H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: QEZXCJCWQSJVRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11908726
• PubChem SID: 162100741
• PubChem CID: 51664179

CALCULATED PROPERTIES

• Acid pKa: 3.9249227
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5704961
• LogD (pH = 7.4): -0.0468729
• Log P: 3.1553977
• Molar Refractivity: 67.6145 cm^3
• Polarizability: 25.535799 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.148

Product Information

• Purity: 95%