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

• ChemBase ID: 37368
• Molecular Formular: C12H11NO3S2
• Molecular Mass: 281.35064
• Monoisotopic Mass: 281.01803522
• SMILES: C\1(=C/c2cc(c(cc2)O)OCC)/C(=O)N=C(S1)S
• Canonical SMILES: CCOc1cc(ccc1O)/C=C\1/SC(=NC1=O)S
• InChI: InChI=1S/C12H11NO3S2/c1-2-16-9-5-7(3-4-8(9)14)6-10-11(15)13-12(17)18-10/h3-6,14H,2H2,1H3,(H,13,15,17)/b10-6+
• InChIKey: BLHXTUCOFJOMCR-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6322-57-2
• MDL Number: MFCD04969027
• PubChem SID: 161000675
• PubChem CID: 1389486

CALCULATED PROPERTIES

• Acid pKa: 5.7502146
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.450038
• LogD (pH = 7.4): 1.5869423
• Log P: 2.6265454
• Molar Refractivity: 75.8624 cm^3
• Polarizability: 28.76692 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false