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

• ChemBase ID: 37382
• Molecular Formular: C12H11NO2S2
• Molecular Mass: 265.35124
• Monoisotopic Mass: 265.0231206
• SMILES: C\1(=C/c2ccc(cc2)OCC)/C(=O)N=C(S1)S
• Canonical SMILES: CCOc1ccc(cc1)/C=C\1/SC(=NC1=O)S
• InChI: InChI=1S/C12H11NO2S2/c1-2-15-9-5-3-8(4-6-9)7-10-11(14)13-12(16)17-10/h3-7H,2H2,1H3,(H,13,14,16)/b10-7+
• InChIKey: POAHNNUHMFNSCH-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 100063-24-9
• MDL Number: MFCD04969033
• PubChem SID: 161000689
• PubChem CID: 5756954

CALCULATED PROPERTIES

• Acid pKa: 5.7930355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7669673
• LogD (pH = 7.4): 1.9047849
• Log P: 2.930111
• Molar Refractivity: 73.8815 cm^3
• Polarizability: 28.145573 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false