5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione

• ChemBase ID: 75849
• Molecular Formular: C10H6N2O4S
• Molecular Mass: 250.23064
• Monoisotopic Mass: 250.00482768
• SMILES: N1C(=O)/C(=C\c2cccc(c2)[N+](=O)[O-])/SC1=O
• Canonical SMILES: O=C1NC(=O)/C(=C\c2cccc(c2)[N+](=O)[O-])/S1
• InChI: InChI=1S/C10H6N2O4S/c13-9-8(17-10(14)11-9)5-6-2-1-3-7(4-6)12(15)16/h1-5H,(H,11,13,14)
• InChIKey: HWOVMANHBOBQRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: 5-[(3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• Synonyms: 5-[(3-Nitrophenyl)methylene]-1,3-thiazolidine-2,4-dione

Database IDs

• CAS Number: 24044-52-8
• MDL Number: MFCD00817881
• PubChem SID: 162040767
• PubChem CID: 1565908

CALCULATED PROPERTIES

• Acid pKa: 7.9026146
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7882476
• LogD (pH = 7.4): 1.6727928
• Log P: 1.7899432
• Molar Refractivity: 63.5457 cm^3
• Polarizability: 23.151407 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-187°C

Safety Information

• Storage Warning: Irritant