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

• ChemBase ID: 37387
• Molecular Formular: C12H11NO3S2
• Molecular Mass: 281.35064
• Monoisotopic Mass: 281.01803522
• SMILES: C\1(=C/c2c(c(ccc2)OCC)O)/C(=O)N=C(S1)S
• Canonical SMILES: CCOc1cccc(c1O)/C=C\1/SC(=NC1=O)S
• InChI: InChI=1S/C12H11NO3S2/c1-2-16-8-5-3-4-7(10(8)14)6-9-11(15)13-12(17)18-9/h3-6,14H,2H2,1H3,(H,13,15,17)/b9-6+
• InChIKey: RUURNKWQIUZWFU-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 99988-45-1
• MDL Number: MFCD04969026
• PubChem SID: 161000694
• PubChem CID: 1367990

CALCULATED PROPERTIES

• Acid pKa: 5.7585487
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4526863
• LogD (pH = 7.4): 1.5866421
• Log P: 2.6265454
• Molar Refractivity: 75.8624 cm^3
• Polarizability: 28.769194 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