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

• ChemBase ID: 37413
• Molecular Formular: C8H4ClNOS3
• Molecular Mass: 261.77146
• Monoisotopic Mass: 260.91435443
• SMILES: C\1(=C/c2sc(cc2)Cl)/C(=O)N=C(S1)S
• Canonical SMILES: SC1=NC(=O)/C(=C\c2ccc(s2)Cl)/S1
• InChI: InChI=1S/C8H4ClNOS3/c9-6-2-1-4(13-6)3-5-7(11)10-8(12)14-5/h1-3H,(H,10,11,12)/b5-3+
• InChIKey: CSUVQSLUHHQEMY-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: (5E)-5-[(5-chlorothiophen-2-yl)methylidene]-2-sulfanyl-1,3-thiazol-4-one
• Synonyms: (5E)-5-[(5-Chloro-2-thienyl)methylene]-2-mercapto-1,3-thiazol-4(5H)-one

Database IDs

• CAS Number: 470713-29-2
• MDL Number: MFCD03423532
• PubChem SID: 161000720
• PubChem CID: 17376350

CALCULATED PROPERTIES

• Acid pKa: 5.508794
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1468298
• LogD (pH = 7.4): 2.336721
• Log P: 3.413896
• Molar Refractivity: 63.5243 cm^3
• Polarizability: 24.437967 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false