2-{2-[(2,5-dimethoxyphenyl)amino]-1,3-thiazol-4-yl}acetic acid

• ChemBase ID: 117422
• Molecular Formular: C13H14N2O4S
• Molecular Mass: 294.32626
• Monoisotopic Mass: 294.06742794
• SMILES: c1(nc(CC(=O)O)cs1)Nc1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1Nc1scc(n1)CC(=O)O)OC
• InChI: InChI=1S/C13H14N2O4S/c1-18-9-3-4-11(19-2)10(6-9)15-13-14-8(7-20-13)5-12(16)17/h3-4,6-7H,5H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: QRMIHAZNICWKSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2,5-dimethoxyphenyl)amino]-1,3-thiazol-4-yl}acetic acid
• IUPAC Traditional name: {2-[(2,5-dimethoxyphenyl)amino]-1,3-thiazol-4-yl}acetic acid
• Synonyms: {2-[(2,5-dimethoxyphenyl)amino]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD08165239
• PubChem SID: 162091091
• PubChem CID: 9154774

CALCULATED PROPERTIES

• Acid pKa: 3.8673127
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6096003
• LogD (pH = 7.4): -0.86203164
• Log P: 2.0640142
• Molar Refractivity: 73.0879 cm^3
• Polarizability: 28.164106 Å^3
• Polar Surface Area: 80.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.894

Product Information

• Purity: 95+%