N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-N-methylacetamide

• ChemBase ID: 249687
• Molecular Formular: C12H13ClN2OS
• Molecular Mass: 268.76242
• Monoisotopic Mass: 268.04371173
• SMILES: c1(nc2c(s1)cccc2)C(N(C(=O)CCl)C)C
• Canonical SMILES: ClCC(=O)N(C(c1nc2c(s1)cccc2)C)C
• InChI: InChI=1S/C12H13ClN2OS/c1-8(15(2)11(16)7-13)12-14-9-5-3-4-6-10(9)17-12/h3-6,8H,7H2,1-2H3
• InChIKey: KCMXHYDEJVLZIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-N-methylacetamide
• IUPAC Traditional name: N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-N-methylacetamide
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-N-methylacetamide

Database IDs

• MDL Number: MFCD07310894
• PubChem SID: 164305597
• PubChem CID: 4962594

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4609935
• LogD (pH = 7.4): 2.461037
• Log P: 2.4610374
• Molar Refractivity: 68.5167 cm^3
• Polarizability: 27.863335 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.826

Product Information

• Purity: 95%