5-(4-nitrobenzenesulfonyl)-1,3-thiazol-2-amine

• ChemBase ID: 139146
• Molecular Formular: C9H7N3O4S2
• Molecular Mass: 285.29958
• Monoisotopic Mass: 284.98779772
• SMILES: c1cc(ccc1[N+](=O)[O-])S(=O)(=O)c1cnc(s1)N
• Canonical SMILES: Nc1ncc(s1)S(=O)(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O4S2/c10-9-11-5-8(17-9)18(15,16)7-3-1-6(2-4-7)12(13)14/h1-5H,(H2,10,11)
• InChIKey: GKTKCGAOXFHFTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-nitrobenzenesulfonyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-(4-nitrobenzenesulfonyl)-1,3-thiazol-2-amine
• Synonyms: 2-Amino-5-(4-nitrophenylsulfonyl)thiazole; 5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-amine

Database IDs

• CAS Number: 39565-05-4
• EC Number: 254-515-2
• MDL Number: MFCD00005327
• PubChem SID: 162233394
• PubChem CID: 1535

CALCULATED PROPERTIES

• Acid pKa: 14.80203
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5480207
• LogD (pH = 7.4): 1.5481755
• Log P: 1.5481775
• Molar Refractivity: 65.4569 cm^3
• Polarizability: 25.383297 Å^3
• Polar Surface Area: 118.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222-226 °C(lit.); 223 - 225°C
• Hydrophobicity(logP): 0.997

Safety Information

• RTECS: XJ2870000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C9H7N3O4S2