2-(1,3-benzothiazol-2-yl)acetamide

• ChemBase ID: 256499
• Molecular Formular: C9H8N2OS
• Molecular Mass: 192.23762
• Monoisotopic Mass: 192.03573389
• SMILES: c1(nc2c(s1)cccc2)CC(=O)N
• Canonical SMILES: NC(=O)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C9H8N2OS/c10-8(12)5-9-11-6-3-1-2-4-7(6)13-9/h1-4H,5H2,(H2,10,12)
• InChIKey: SIMWFXSMDQBKED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-benzothiazol-2-yl)acetamide
• IUPAC Traditional name: 2-(1,3-benzothiazol-2-yl)acetamide
• Synonyms: 2-(1,3-benzothiazol-2-yl)acetamide

Database IDs

• CAS Number: 51542-41-7
• MDL Number: MFCD10566519
• PubChem SID: 164312409
• PubChem CID: 22016107

CALCULATED PROPERTIES

• Acid pKa: 15.664258
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3217527
• LogD (pH = 7.4): 1.3218215
• Log P: 1.3218223
• Molar Refractivity: 49.7357 cm^3
• Polarizability: 20.510319 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 0.392

Product Information

• Purity: 95%; 98%