(5E)-5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 37407
• Molecular Formular: C11H6ClNO3S2
• Molecular Mass: 299.75324
• Monoisotopic Mass: 298.94776274
• SMILES: C\1(=C/c2cc3c(cc2Cl)OCO3)/C(=O)N=C(S1)S
• Canonical SMILES: SC1=NC(=O)/C(=C\c2cc3OCOc3cc2Cl)/S1
• InChI: InChI=1S/C11H6ClNO3S2/c12-6-3-8-7(15-4-16-8)1-5(6)2-9-10(14)13-11(17)18-9/h1-3H,4H2,(H,13,14,17)/b9-2+
• InChIKey: NDPYXMPIFRXUKK-XNWCZRBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methylidene]-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: (5E)-5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methylidene]-2-sulfanyl-1,3-thiazol-4-one
• Synonyms: (5E)-5-[(6-Chloro-1,3-benzodioxol-5-yl)methylene]-2-mercapto-1,3-thiazol-4(5H)-one

Database IDs

• CAS Number: 292172-54-4
• MDL Number: MFCD04969071
• PubChem SID: 161000714
• PubChem CID: 1379689

CALCULATED PROPERTIES

• Acid pKa: 5.5045047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6893415
• LogD (pH = 7.4): 1.8804841
• Log P: 2.9582522
• Molar Refractivity: 73.2414 cm^3
• Polarizability: 28.203184 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false