2-chloro-N-(5-nitro-1,3-thiazol-2-yl)acetamide

• ChemBase ID: 229374
• Molecular Formular: C5H4ClN3O3S
• Molecular Mass: 221.62156
• Monoisotopic Mass: 220.96618968
• SMILES: c1(sc(nc1)NC(=O)CCl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(s1)NC(=O)CCl
• InChI: InChI=1S/C5H4ClN3O3S/c6-1-3(10)8-5-7-2-4(13-5)9(11)12/h2H,1H2,(H,7,8,10)
• InChIKey: GCGAZNDDCWOASE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(5-nitro-1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(5-nitro-1,3-thiazol-2-yl)acetamide
• Synonyms: 2-Chloro-N-(5-nitro-thiazol-2-yl)-acetamide

Database IDs

• MDL Number: MFCD00464945
• PubChem SID: 164285284
• PubChem CID: 288329

CALCULATED PROPERTIES

• Acid pKa: 10.421119
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.197318
• LogD (pH = 7.4): 1.19693
• Log P: 1.197323
• Molar Refractivity: 46.8405 cm^3
• Polarizability: 17.153524 Å^3
• Polar Surface Area: 87.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.923

Product Information

• Purity: 95%