N-benzyl-N-[6-(butan-2-yl)-1,3-benzothiazol-2-yl]-2-chloroacetamide

• ChemBase ID: 248687
• Molecular Formular: C20H21ClN2OS
• Molecular Mass: 372.91154
• Monoisotopic Mass: 372.10631198
• SMILES: c1(N(C(=O)CCl)Cc2ccccc2)nc2c(s1)cc(cc2)C(CC)C
• Canonical SMILES: CCC(c1ccc2c(c1)sc(n2)N(C(=O)CCl)Cc1ccccc1)C
• InChI: InChI=1S/C20H21ClN2OS/c1-3-14(2)16-9-10-17-18(11-16)25-20(22-17)23(19(24)12-21)13-15-7-5-4-6-8-15/h4-11,14H,3,12-13H2,1-2H3
• InChIKey: XEJILLIQRKHMEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N-[6-(butan-2-yl)-1,3-benzothiazol-2-yl]-2-chloroacetamide
• IUPAC Traditional name: N-benzyl-2-chloro-N-[6-(sec-butyl)-1,3-benzothiazol-2-yl]acetamide
• Synonyms: N-benzyl-N-(6-sec-butyl-1,3-benzothiazol-2-yl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD06655563
• PubChem SID: 164304597
• PubChem CID: 4962128

CALCULATED PROPERTIES

• Acid pKa: 16.432611
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.8508925
• LogD (pH = 7.4): 5.850893
• Log P: 5.850893
• Molar Refractivity: 102.7385 cm^3
• Polarizability: 41.047977 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.867

Product Information

• Purity: 95%