N-[2-(1,3-benzothiazol-2-yl)propyl]-2-chloroacetamide

• ChemBase ID: 265305
• Molecular Formular: C12H13ClN2OS
• Molecular Mass: 268.76242
• Monoisotopic Mass: 268.04371173
• SMILES: c1(nc2c(s1)cccc2)C(CNC(=O)CCl)C
• Canonical SMILES: ClCC(=O)NCC(c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C12H13ClN2OS/c1-8(7-14-11(16)6-13)12-15-9-4-2-3-5-10(9)17-12/h2-5,8H,6-7H2,1H3,(H,14,16)
• InChIKey: KNSSPOLSQDTJGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1,3-benzothiazol-2-yl)propyl]-2-chloroacetamide
• IUPAC Traditional name: N-[2-(1,3-benzothiazol-2-yl)propyl]-2-chloroacetamide
• Synonyms: N-[2-(1,3-benzothiazol-2-yl)propyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD14705727
• PubChem SID: 164321215
• PubChem CID: 47002371

CALCULATED PROPERTIES

• Acid pKa: 12.982722
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4485097
• LogD (pH = 7.4): 2.448594
• Log P: 2.448596
• Molar Refractivity: 68.4 cm^3
• Polarizability: 27.862919 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 97°C
• Hydrophobicity(logP): 1.969

Product Information

• Purity: 95%