ethyl 2-(benzylamino)-5-methyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 232818
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: c1(nc(sc1C)NCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(sc1C)NCc1ccccc1
• InChI: InChI=1S/C14H16N2O2S/c1-3-18-13(17)12-10(2)19-14(16-12)15-9-11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,15,16)
• InChIKey: XRHGILXNYJWLHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(benzylamino)-5-methyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-(benzylamino)-5-methyl-1,3-thiazole-4-carboxylate
• Synonyms: ethyl 2-(benzylamino)-5-methyl-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD04627318
• PubChem SID: 164288728
• PubChem CID: 3641692

CALCULATED PROPERTIES

• Acid pKa: 15.052895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.705446
• LogD (pH = 7.4): 3.7055347
• Log P: 3.705536
• Molar Refractivity: 77.0043 cm^3
• Polarizability: 28.726974 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 3.231

Product Information

• Purity: 95%