2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide

• ChemBase ID: 229406
• Molecular Formular: C11H8ClN3O3S
• Molecular Mass: 297.71752
• Monoisotopic Mass: 296.99748981
• SMILES: c1(nc(cs1)c1cc([N+](=O)[O-])ccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1scc(n1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H8ClN3O3S/c12-5-10(16)14-11-13-9(6-19-11)7-2-1-3-8(4-7)15(17)18/h1-4,6H,5H2,(H,13,14,16)
• InChIKey: VSELMKHRULYGHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]acetamide
• Synonyms: 2-Chloro-N-[4-(3-nitro-phenyl)-thiazol-2-yl]-acetamide

Database IDs

• CAS Number: 6125-33-3
• MDL Number: MFCD02352314
• PubChem SID: 164285316
• PubChem CID: 2386069

CALCULATED PROPERTIES

• Acid pKa: 10.591571
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0643992
• LogD (pH = 7.4): 3.0641372
• Log P: 3.0644026
• Molar Refractivity: 72.4448 cm^3
• Polarizability: 27.728586 Å^3
• Polar Surface Area: 87.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.869

Product Information

• Purity: 95%