(5E)-5-(2H-1,3-benzodioxol-5-ylmethylidene)-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one

• ChemBase ID: 37369
• Molecular Formular: C11H7NO3S2
• Molecular Mass: 265.30818
• Monoisotopic Mass: 264.98673509
• SMILES: C\1(=C/c2cc3c(cc2)OCO3)/C(=O)N=C(S1)S
• Canonical SMILES: SC1=NC(=O)/C(=C\c2ccc3c(c2)OCO3)/S1
• InChI: InChI=1S/C11H7NO3S2/c13-10-9(17-11(16)12-10)4-6-1-2-7-8(3-6)15-5-14-7/h1-4H,5H2,(H,12,13,16)/b9-4+
• InChIKey: NGCBEAPNPMOYEM-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5E)-5-(2H-1,3-benzodioxol-5-ylmethylidene)-2-sulfanyl-4,5-dihydro-1,3-thiazol-4-one
• IUPAC Traditional name: (5E)-5-(2H-1,3-benzodioxol-5-ylmethylidene)-2-sulfanyl-1,3-thiazol-4-one
• Synonyms: (5E)-5-(1,3-Benzodioxol-5-ylmethylene)-2-mercapto-1,3-thiazol-4(5H)-one

Database IDs

• CAS Number: 28824-66-0
• MDL Number: MFCD04969070
• PubChem SID: 161000676
• PubChem CID: 1416279

CALCULATED PROPERTIES

• Acid pKa: 5.713616
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1656804
• LogD (pH = 7.4): 1.3116677
• Log P: 2.3542075
• Molar Refractivity: 68.4366 cm^3
• Polarizability: 26.279467 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