N-benzyl-2-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)acetamide

• ChemBase ID: 251518
• Molecular Formular: C18H17ClN2OS
• Molecular Mass: 344.85838
• Monoisotopic Mass: 344.07501185
• SMILES: c1(nc2c(s1)ccc(c2C)C)N(C(=O)CCl)Cc1ccccc1
• Canonical SMILES: ClCC(=O)N(c1sc2c(n1)c(C)c(cc2)C)Cc1ccccc1
• InChI: InChI=1S/C18H17ClN2OS/c1-12-8-9-15-17(13(12)2)20-18(23-15)21(16(22)10-19)11-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3
• InChIKey: MEGDDPBJSBYRRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)acetamide
• IUPAC Traditional name: N-benzyl-2-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)acetamide
• Synonyms: N-benzyl-2-chloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)acetamide

Database IDs

• MDL Number: MFCD09802002
• PubChem SID: 164307428
• PubChem CID: 25323219

CALCULATED PROPERTIES

• Acid pKa: 16.434513
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.188157
• LogD (pH = 7.4): 5.188158
• Log P: 5.188158
• Molar Refractivity: 94.0291 cm^3
• Polarizability: 37.28504 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.859

Product Information

• Purity: 95%