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

• ChemBase ID: 310804
• Molecular Formular: C10H5ClN2O4S
• Molecular Mass: 284.6757
• Monoisotopic Mass: 283.96585533
• SMILES: N1C(=O)S/C(=C/c2cc([N+](=O)[O-])ccc2Cl)/C1=O
• Canonical SMILES: O=C1NC(=O)/C(=C\c2cc(ccc2Cl)[N+](=O)[O-])/S1
• InChI: InChI=1S/C10H5ClN2O4S/c11-7-2-1-6(13(16)17)3-5(7)4-8-9(14)12-10(15)18-8/h1-4H,(H,12,14,15)/b8-4+
• InChIKey: LQVOJINPZQQOCH-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 312608-20-1
• MDL Number: MFCD00763673

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3909738
• LogD (pH = 7.4): 2.2037365
• Log P: 2.393988
• Molar Refractivity: 67.3463 cm^3
• Polarizability: 25.114155 Å^3
• Polar Surface Area: 89.31 Å^2