2-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide

• ChemBase ID: 229397
• Molecular Formular: C9H6ClN3O3S
• Molecular Mass: 271.68024
• Monoisotopic Mass: 270.98183975
• SMILES: c1(nc2c(s1)cc([N+](=O)[O-])cc2)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nc2c(s1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C9H6ClN3O3S/c10-4-8(14)12-9-11-6-2-1-5(13(15)16)3-7(6)17-9/h1-3H,4H2,(H,11,12,14)
• InChIKey: FSKHTMXWCNEWMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
• Synonyms: 2-Chloro-N-(6-nitro-benzothiazol-2-yl)-acetamide

Database IDs

• MDL Number: MFCD00520425
• PubChem SID: 164285307
• PubChem CID: 842064

CALCULATED PROPERTIES

• Acid pKa: 10.55864
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5127563
• LogD (pH = 7.4): 2.5124738
• Log P: 2.5127602
• Molar Refractivity: 63.5429 cm^3
• Polarizability: 24.361311 Å^3
• Polar Surface Area: 87.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.454

Product Information

• Purity: 95%