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

• ChemBase ID: 255927
• Molecular Formular: C18H16N2O3S
• Molecular Mass: 340.39624
• Monoisotopic Mass: 340.08816338
• SMILES: c1(nc(c(s1)CC(=O)O)c1ccccc1)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Nc1sc(c(n1)c1ccccc1)CC(=O)O
• InChI: InChI=1S/C18H16N2O3S/c1-23-14-10-6-5-9-13(14)19-18-20-17(12-7-3-2-4-8-12)15(24-18)11-16(21)22/h2-10H,11H2,1H3,(H,19,20)(H,21,22)
• InChIKey: ZCFXJXOEDBZELJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02736445
• PubChem SID: 164311837
• PubChem CID: 4095384

CALCULATED PROPERTIES

• Acid pKa: 4.449407
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3108978
• LogD (pH = 7.4): 1.5486177
• Log P: 4.4018064
• Molar Refractivity: 91.545 cm^3
• Polarizability: 36.484356 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.023

Product Information

• Purity: 95%