N-(1,3-benzothiazol-2-yl)-2-chloro-N-ethylacetamide

• ChemBase ID: 248395
• Molecular Formular: C11H11ClN2OS
• Molecular Mass: 254.73584
• Monoisotopic Mass: 254.02806166
• SMILES: c1(nc2c(s1)cccc2)N(C(=O)CCl)CC
• Canonical SMILES: CCN(c1nc2c(s1)cccc2)C(=O)CCl
• InChI: InChI=1S/C11H11ClN2OS/c1-2-14(10(15)7-12)11-13-8-5-3-4-6-9(8)16-11/h3-6H,2,7H2,1H3
• InChIKey: XHZMFHWLTWEYOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-benzothiazol-2-yl)-2-chloro-N-ethylacetamide
• IUPAC Traditional name: N-(1,3-benzothiazol-2-yl)-2-chloro-N-ethylacetamide
• Synonyms: N-1,3-benzothiazol-2-yl-2-chloro-N-ethylacetamide

Database IDs

• MDL Number: MFCD06655537
• PubChem SID: 164304305
• PubChem CID: 4962101

CALCULATED PROPERTIES

• Acid pKa: 16.468092
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7936497
• LogD (pH = 7.4): 2.79365
• Log P: 2.79365
• Molar Refractivity: 64.0827 cm^3
• Polarizability: 26.025984 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 2.672

Product Information

• Purity: 95%