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

• ChemBase ID: 37394
• Molecular Formular: C12H10ClNO2S2
• Molecular Mass: 299.7963
• Monoisotopic Mass: 298.98414825
• SMILES: C\1(=C/c2c(ccc(c2)Cl)OCC)/C(=O)N=C(S1)S
• Canonical SMILES: CCOc1ccc(cc1/C=C\1/SC(=NC1=O)S)Cl
• InChI: InChI=1S/C12H10ClNO2S2/c1-2-16-9-4-3-8(13)5-7(9)6-10-11(15)14-12(17)18-10/h3-6H,2H2,1H3,(H,14,15,17)/b10-6+
• InChIKey: FWMYEYGAMZTVQD-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: (5E)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-2-sulfanyl-1,3-thiazol-4-one
• Synonyms: (5E)-5-(5-Chloro-2-ethoxybenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one

Database IDs

• CAS Number: 299903-84-7
• MDL Number: MFCD04968970
• PubChem SID: 161000701
• PubChem CID: 1202471

CALCULATED PROPERTIES

• Acid pKa: 5.6858454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3360875
• LogD (pH = 7.4): 2.486132
• Log P: 3.5341556
• Molar Refractivity: 78.6863 cm^3
• Polarizability: 30.029497 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false