N-benzyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide

• ChemBase ID: 253594
• Molecular Formular: C13H13ClN2OS
• Molecular Mass: 280.77312
• Monoisotopic Mass: 280.04371173
• SMILES: n1c(scc1CCl)CC(=O)NCc1ccccc1
• Canonical SMILES: ClCc1csc(n1)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C13H13ClN2OS/c14-7-11-9-18-13(16-11)6-12(17)15-8-10-4-2-1-3-5-10/h1-5,9H,6-8H2,(H,15,17)
• InChIKey: CKGITUMKOXIMFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: N-benzyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide
• Synonyms: N-benzyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]acetamide

Database IDs

• MDL Number: MFCD09040603
• PubChem SID: 164309504
• PubChem CID: 16227918

CALCULATED PROPERTIES

• Acid pKa: 14.245473
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.457199
• LogD (pH = 7.4): 2.4572515
• Log P: 2.4572523
• Molar Refractivity: 72.7274 cm^3
• Polarizability: 28.116426 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.624

Product Information

• Purity: 95%