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

• ChemBase ID: 247018
• Molecular Formular: C14H15FN2O2S
• Molecular Mass: 294.3445032
• Monoisotopic Mass: 294.08382695
• SMILES: c1(c(nc(s1)NCc1ccc(F)cc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)NCc1ccc(cc1)F
• InChI: InChI=1S/C14H15FN2O2S/c1-3-19-13(18)12-9(2)17-14(20-12)16-8-10-4-6-11(15)7-5-10/h4-7H,3,8H2,1-2H3,(H,16,17)
• InChIKey: SZLWPWROJOQCCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655380
• PubChem SID: 164302928
• PubChem CID: 4961998

CALCULATED PROPERTIES

• Acid pKa: 13.7337055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.28029
• LogD (pH = 7.4): 3.2803354
• Log P: 3.2803364
• Molar Refractivity: 76.912 cm^3
• Polarizability: 28.452337 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.774

Product Information

• Purity: 95%