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

• ChemBase ID: 249696
• Molecular Formular: C11H11ClN2OS
• Molecular Mass: 254.73584
• Monoisotopic Mass: 254.02806166
• SMILES: n1c(sc2c1cccc2)CCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C11H11ClN2OS/c12-7-10(15)13-6-5-11-14-8-3-1-2-4-9(8)16-11/h1-4H,5-7H2,(H,13,15)
• InChIKey: HALDVULRGHGXNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07312877
• PubChem SID: 164305606
• PubChem CID: 4962602

CALCULATED PROPERTIES

• Acid pKa: 12.896044
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9055101
• LogD (pH = 7.4): 1.9056073
• Log P: 1.9056098
• Molar Refractivity: 63.8255 cm^3
• Polarizability: 26.02582 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 1.57

Product Information

• Purity: 95%