ethyl 2-(N-benzyl-2-chloroacetamido)-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 229338
• Molecular Formular: C16H17ClN2O3S
• Molecular Mass: 352.83578
• Monoisotopic Mass: 352.06484109
• SMILES: c1(sc(c(n1)C)C(=O)OCC)N(C(=O)CCl)Cc1ccccc1
• Canonical SMILES: CCOC(=O)c1sc(nc1C)N(C(=O)CCl)Cc1ccccc1
• InChI: InChI=1S/C16H17ClN2O3S/c1-3-22-15(21)14-11(2)18-16(23-14)19(13(20)9-17)10-12-7-5-4-6-8-12/h4-8H,3,9-10H2,1-2H3
• InChIKey: REXGLWRHWZJEBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(N-benzyl-2-chloroacetamido)-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(N-benzyl-2-chloroacetamido)-4-methyl-1,3-thiazole-5-carboxylate
• Synonyms: 2-[Benzyl-(2-chloro-acetyl)-amino]-4-methyl-thiazole-5-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD03478342
• PubChem SID: 164285248
• PubChem CID: 5101515

CALCULATED PROPERTIES

• Acid pKa: 16.427998
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3039765
• LogD (pH = 7.4): 3.3039765
• Log P: 3.3039765
• Molar Refractivity: 89.2339 cm^3
• Polarizability: 34.37884 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.39

Product Information

• Purity: 95%