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

• ChemBase ID: 37402
• Molecular Formular: C11H9NO3S2
• Molecular Mass: 267.32406
• Monoisotopic Mass: 267.00238515
• SMILES: C\1(=C/c2cc(c(cc2)O)OC)/C(=O)N=C(S1)S
• Canonical SMILES: COc1cc(ccc1O)/C=C\1/SC(=NC1=O)S
• InChI: InChI=1S/C11H9NO3S2/c1-15-8-4-6(2-3-7(8)13)5-9-10(14)12-11(16)17-9/h2-5,13H,1H3,(H,12,14,16)/b9-5+
• InChIKey: OWXPWWRBBBGOLO-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5447-37-0
• MDL Number: MFCD03812608
• PubChem SID: 161000709
• PubChem CID: 1268919

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 5.7829323
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1034958
• LogD (pH = 7.4): 1.2375239
• Log P: 2.2697375
• Molar Refractivity: 71.1138 cm^3
• Polarizability: 26.931377 Å^3
• Polar Surface Area: 58.89 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false