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

• ChemBase ID: 277462
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: c1(nc(sc1)Nc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)Nc1ccc(cc1)OC
• InChI: InChI=1S/C13H14N2O3S/c1-3-18-12(16)11-8-19-13(15-11)14-9-4-6-10(17-2)7-5-9/h4-8H,3H2,1-2H3,(H,14,15)
• InChIKey: IPUZBCRNFHBQLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07369005
• PubChem SID: 164333372
• PubChem CID: 2769692

CALCULATED PROPERTIES

• Acid pKa: 13.311135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1446722
• LogD (pH = 7.4): 3.1446776
• Log P: 3.1446784
• Molar Refractivity: 72.091 cm^3
• Polarizability: 27.678999 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 3.189

Product Information

• Purity: 95%