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

• ChemBase ID: 244775
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: c1(nc(sc1C)NCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc(sc1C)NCCc1ccccc1
• InChI: InChI=1S/C15H18N2O2S/c1-3-19-14(18)13-11(2)20-15(17-13)16-10-9-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3,(H,16,17)
• InChIKey: PWMKNXQNIPVSRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06382853
• PubChem SID: 164300685
• PubChem CID: 2474286

CALCULATED PROPERTIES

• Acid pKa: 16.166805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9941022
• LogD (pH = 7.4): 3.994196
• Log P: 3.9941971
• Molar Refractivity: 81.7593 cm^3
• Polarizability: 30.49083 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 3.88

Product Information

• Purity: 95%