(5E)-5-[(4-nitrophenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 37360
• Molecular Formular: C10H6N2O3S2
• Molecular Mass: 266.29624
• Monoisotopic Mass: 265.98198406
• SMILES: C\1(=C/c2ccc(cc2)[N+](=O)[O-])/C(=O)N=C(S1)S
• Canonical SMILES: O=C1N=C(S/C/1=C/c1ccc(cc1)[N+](=O)[O-])S
• InChI: InChI=1S/C10H6N2O3S2/c13-9-8(17-10(16)11-9)5-6-1-3-7(4-2-6)12(14)15/h1-5H,(H,11,13,16)/b8-5+
• InChIKey: FRWNAQDBODEVAL-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-[(4-nitrophenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: (5E)-5-[(4-nitrophenyl)methylidene]-2-sulfanyl-1,3-thiazol-4-one
• Synonyms: (5E)-2-Mercapto-5-(4-nitrobenzylidene)-1,3-thiazol-4(5H)-one

Database IDs

• CAS Number: 4120-64-3
• MDL Number: MFCD04969014
• PubChem SID: 161000667
• PubChem CID: 1286261

CALCULATED PROPERTIES

• Acid pKa: 5.5845838
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4556863
• LogD (pH = 7.4): 1.6141235
• Log P: 2.6709583
• Molar Refractivity: 68.9902 cm^3
• Polarizability: 25.695297 Å^3
• Polar Surface Area: 72.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false