N-(1,3-benzothiazol-2-ylmethyl)-2-chloroacetamide

• ChemBase ID: 238864
• Molecular Formular: C10H9ClN2OS
• Molecular Mass: 240.70926
• Monoisotopic Mass: 240.0124116
• SMILES: n1c(sc2c1cccc2)CNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCc1nc2c(s1)cccc2
• InChI: InChI=1S/C10H9ClN2OS/c11-5-9(14)12-6-10-13-7-3-1-2-4-8(7)15-10/h1-4H,5-6H2,(H,12,14)
• InChIKey: FLPBTHUXQBKVFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-ylmethyl)-2-chloroacetamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-ylmethyl)-2-chloroacetamide
• Synonyms: N-(1,3-benzothiazol-2-ylmethyl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD06660507
• PubChem SID: 164294774
• PubChem CID: 3832721

CALCULATED PROPERTIES

• Acid pKa: 10.744122
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6685436
• LogD (pH = 7.4): 1.6684222
• Log P: 1.6685971
• Molar Refractivity: 59.1261 cm^3
• Polarizability: 24.190504 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.501

Product Information

• Purity: 95%