ethyl 2-[(4-methoxyphenyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 112983
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: c1(sc(nc1C)Nc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)Nc1ccc(cc1)OC
• InChI: InChI=1S/C14H16N2O3S/c1-4-19-13(17)12-9(2)15-14(20-12)16-10-5-7-11(18-3)8-6-10/h5-8H,4H2,1-3H3,(H,15,16)
• InChIKey: ZFIMRNUTFJMLAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4-methoxyphenyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-[(4-methoxyphenyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
• Synonyms: ethyl 2-[(4-methoxyphenyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

Database IDs

• CAS Number: 109688-84-8
• PubChem SID: 162098017
• PubChem CID: 8015374

CALCULATED PROPERTIES

• Acid pKa: 12.714573
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2226214
• LogD (pH = 7.4): 3.2226353
• Log P: 3.2226377
• Molar Refractivity: 76.8386 cm^3
• Polarizability: 29.433285 Å^3
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Polar Surface Area: 60.45 Å^2

PROPERTIES

Physical Property

• Melting Point: 173 - 175 (dec.) °C

Product Information

• Purity: >97%