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

• ChemBase ID: 37404
• Molecular Formular: C12H11NO4S2
• Molecular Mass: 297.35004
• Monoisotopic Mass: 297.01294984
• SMILES: C\1(=C/c2cc(c(c(c2)OC)O)OC)/C(=O)N=C(S1)S
• Canonical SMILES: COc1cc(/C=C\2/SC(=NC2=O)S)cc(c1O)OC
• InChI: InChI=1S/C12H11NO4S2/c1-16-7-3-6(4-8(17-2)10(7)14)5-9-11(15)13-12(18)19-9/h3-5,14H,1-2H3,(H,13,15,18)/b9-5+
• InChIKey: PCIQZJDFKLRXIO-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99988-74-6
• MDL Number: MFCD04969038
• PubChem SID: 161000711
• PubChem CID: 1352522

CALCULATED PROPERTIES

• Acid pKa: 5.742439
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9329811
• LogD (pH = 7.4): 1.0585175
• Log P: 2.1120663
• Molar Refractivity: 77.577 cm^3
• Polarizability: 29.473524 Å^3
• Polar Surface Area: 68.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false