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

• ChemBase ID: 37395
• Molecular Formular: C11H8ClNO2S2
• Molecular Mass: 285.76972
• Monoisotopic Mass: 284.96849818
• SMILES: C\1(=C/c2c(ccc(c2)Cl)OC)/C(=O)N=C(S1)S
• Canonical SMILES: COc1ccc(cc1/C=C\1/SC(=NC1=O)S)Cl
• InChI: InChI=1S/C11H8ClNO2S2/c1-15-8-3-2-7(12)4-6(8)5-9-10(14)13-11(16)17-9/h2-5H,1H3,(H,13,14,16)/b9-5+
• InChIKey: YCJQKTBKSKFQEJ-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 352700-55-1
• MDL Number: MFCD04968969
• PubChem SID: 161000702
• PubChem CID: 1222411

CALCULATED PROPERTIES

• Acid pKa: 5.637648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9618936
• LogD (pH = 7.4): 2.1204262
• Log P: 3.1773477
• Molar Refractivity: 73.9377 cm^3
• Polarizability: 28.19532 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false