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

• ChemBase ID: 37401
• Molecular Formular: C11H9NO3S2
• Molecular Mass: 267.32406
• Monoisotopic Mass: 267.00238515
• SMILES: C\1(=C/c2cc(c(cc2)OC)O)/C(=O)N=C(S1)S
• Canonical SMILES: COc1ccc(cc1O)/C=C\1/SC(=NC1=O)S
• InChI: InChI=1S/C11H9NO3S2/c1-15-8-3-2-6(4-7(8)13)5-9-10(14)12-11(16)17-9/h2-5,13H,1H3,(H,12,14,16)/b9-5+
• InChIKey: PCTZLDOIVAVMME-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 69505-47-1
• MDL Number: MFCD00597806
• PubChem SID: 161000708
• PubChem CID: 1379697

CALCULATED PROPERTIES

• Acid pKa: 5.703089
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0776246
• LogD (pH = 7.4): 1.2233377
• Log P: 2.2697375
• Molar Refractivity: 71.1138 cm^3
• Polarizability: 26.931385 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false