N-(5-benzyl-1,3-thiazol-2-yl)-2-chloroacetamide

• ChemBase ID: 16484
• Molecular Formular: C12H11ClN2OS
• Molecular Mass: 266.74654
• Monoisotopic Mass: 266.02806166
• SMILES: c1(Cc2ccccc2)sc(nc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ncc(s1)Cc1ccccc1
• InChI: InChI=1S/C12H11ClN2OS/c13-7-11(16)15-12-14-8-10(17-12)6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,14,15,16)
• InChIKey: JHXGLKACLBGNHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-benzyl-1,3-thiazol-2-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(5-benzyl-1,3-thiazol-2-yl)-2-chloroacetamide
• Synonyms: N-(5-Benzyl-thiazol-2-yl)-2-chloro-acetamide; N-(5-benzyl-1,3-thiazol-2-yl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD01124191
• PubChem SID: 160979791
• PubChem CID: 732510

CALCULATED PROPERTIES

• Acid pKa: 10.6715355
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3155713
• LogD (pH = 7.4): 3.3153555
• Log P: 3.3155763
• Molar Refractivity: 70.0312 cm^3
• Polarizability: 26.212227 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.077

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%