N-benzyl-2-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide

• ChemBase ID: 251451
• Molecular Formular: C17H15ClN2OS
• Molecular Mass: 330.8318
• Monoisotopic Mass: 330.05936179
• SMILES: c1(nc2c(s1)cccc2C)N(C(=O)CCl)Cc1ccccc1
• Canonical SMILES: ClCC(=O)N(c1sc2c(n1)c(C)ccc2)Cc1ccccc1
• InChI: InChI=1S/C17H15ClN2OS/c1-12-6-5-9-14-16(12)19-17(22-14)20(15(21)10-18)11-13-7-3-2-4-8-13/h2-9H,10-11H2,1H3
• InChIKey: XAFHMECFHZEREM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
• IUPAC Traditional name: N-benzyl-2-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
• Synonyms: N-benzyl-2-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide

Database IDs

• MDL Number: MFCD08261060
• PubChem SID: 164307361
• PubChem CID: 9533933

CALCULATED PROPERTIES

• Acid pKa: 16.43444
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.674736
• LogD (pH = 7.4): 4.6747365
• Log P: 4.6747365
• Molar Refractivity: 88.9879 cm^3
• Polarizability: 35.523113 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.41

Product Information

• Purity: 95%