2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]aniline

• ChemBase ID: 73625
• Molecular Formular: C9H7N3O2S2
• Molecular Mass: 253.30078
• Monoisotopic Mass: 252.99796848
• SMILES: n1c(Sc2c(cccc2)N)sc(c1)[N+](=O)[O-]
• Canonical SMILES: Nc1ccccc1Sc1ncc(s1)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O2S2/c10-6-3-1-2-4-7(6)15-9-11-5-8(16-9)12(13)14/h1-5H,10H2
• InChIKey: HMGOYRDBYTYTKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]aniline
• IUPAC Traditional name: 2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]aniline
• Synonyms: 2-(2-Aminophenylthio)-5-nitrothiazole

Database IDs

• MDL Number: MFCD00833109
• PubChem SID: 162038544
• PubChem CID: 2735405

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7818
• LogD (pH = 7.4): 2.7820885
• Log P: 2.7820923
• Molar Refractivity: 64.6088 cm^3
• Polarizability: 23.882519 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-127°C

Safety Information

• Storage Warning: Irritant