N-(2H-1,3-benzodioxol-5-yl)-2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamide

• ChemBase ID: 36634
• Molecular Formular: C12H10N2O4S2
• Molecular Mass: 310.3488
• Monoisotopic Mass: 310.00819881
• SMILES: N1=C(SC(C1=O)CC(=O)Nc1cc2c(OCO2)cc1)S
• Canonical SMILES: O=C(CC1SC(=NC1=O)S)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H10N2O4S2/c15-10(4-9-11(16)14-12(19)20-9)13-6-1-2-7-8(3-6)18-5-17-7/h1-3,9H,4-5H2,(H,13,15)(H,14,16,19)
• InChIKey: UFMWMIJRZXSPPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-(4-oxo-2-sulfanyl-4,5-dihydro-1,3-thiazol-5-yl)acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-(4-oxo-2-sulfanyl-5H-1,3-thiazol-5-yl)acetamide
• Synonyms: N-1,3-Benzodioxol-5-yl-2-(2-mercapto-4-oxo-4,5-dihydro-1,3-thiazol-5-yl)acetamide

Database IDs

• MDL Number: MFCD12027910
• PubChem SID: 160999941
• PubChem CID: 25220318

CALCULATED PROPERTIES

• Acid pKa: 5.7859073
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4224229
• LogD (pH = 7.4): 0.55937535
• Log P: 1.5877386
• Molar Refractivity: 76.5618 cm^3
• Polarizability: 29.547398 Å^3
• Polar Surface Area: 76.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false