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

• ChemBase ID: 37410
• Molecular Formular: C13H13NO3S2
• Molecular Mass: 295.37722
• Monoisotopic Mass: 295.03368528
• SMILES: C\1(=C/c2c(c(ccc2)OC)OCC)/C(=O)N=C(S1)S
• Canonical SMILES: CCOc1c(cccc1OC)/C=C\1/SC(=NC1=O)S
• InChI: InChI=1S/C13H13NO3S2/c1-3-17-11-8(5-4-6-9(11)16-2)7-10-12(15)14-13(18)19-10/h4-7H,3H2,1-2H3,(H,14,15,18)/b10-7+
• InChIKey: LXMUIZLLTWJBNZ-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 669747-24-4
• MDL Number: MFCD04057293
• PubChem SID: 161000717
• PubChem CID: 19619442

CALCULATED PROPERTIES

• Acid pKa: 5.870593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6314318
• LogD (pH = 7.4): 1.7662584
• Log P: 2.7724395
• Molar Refractivity: 80.3447 cm^3
• Polarizability: 30.676687 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false