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

• ChemBase ID: 37365
• Molecular Formular: C12H11NO3S2
• Molecular Mass: 281.35064
• Monoisotopic Mass: 281.01803522
• SMILES: C\1(=C/c2cc(c(cc2)OC)OC)/C(=O)N=C(S1)S
• Canonical SMILES: COc1cc(ccc1OC)/C=C\1/SC(=NC1=O)S
• InChI: InChI=1S/C12H11NO3S2/c1-15-8-4-3-7(5-9(8)16-2)6-10-11(14)13-12(17)18-10/h3-6H,1-2H3,(H,13,14,17)/b10-6+
• InChIKey: XVAIHVYMCLRIOV-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6326-74-5
• MDL Number: MFCD03794824
• PubChem SID: 161000672
• PubChem CID: 1204287

CALCULATED PROPERTIES

• Acid pKa: 5.7477293
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2383506
• LogD (pH = 7.4): 1.3802013
• Log P: 2.4156315
• Molar Refractivity: 75.5961 cm^3
• Polarizability: 28.83733 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false