ChemSpider 2D Image | 6-[(1,3-Benzodioxol-5-ylmethyl)amino]-5-{(E)-[3-(1,1-dioxidotetrahydro-3-thiophenyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4-methyl-2-oxo-1-propyl-1,2-dihydro-3-pyridinecarbonitrile | C26H26N4O6S3

6-[(1,3-Benzodioxol-5-ylmethyl)amino]-5-{(E)-[3-(1,1-dioxidotetrahydro-3-thiophenyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4-methyl-2-oxo-1-propyl-1,2-dihydro-3-pyridinecarbonitrile

  • Molecular FormulaC26H26N4O6S3
  • Average mass586.703 Da
  • Monoisotopic mass586.101440 Da
  • ChemSpider ID11924455

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-Pyridinecarbonitrile, 6-[(1,3-benzodioxol-5-ylmethyl)amino]-1,2-dihydro-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(tetrahydro-1,1-dioxido-3-thienyl)-2-thioxo-5-thiazolidinylidene]methyl]-1-propyl- [ACD/Index Name]
6-[(1,3-Benzodioxol-5-ylmethyl)amino]-5-{(E)-[3-(1,1-dioxidotetrahydro-3-thiophenyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-yliden]methyl}-4-methyl-2-oxo-1-propyl-1,2-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
6-[(1,3-Benzodioxol-5-ylmethyl)amino]-5-{(E)-[3-(1,1-dioxidotetrahydro-3-thiophenyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4-methyl-2-oxo-1-propyl-1,2-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
6-[(1,3-Benzodioxol-5-ylmethyl)amino]-5-{(E)-[3-(1,1-dioxidotetrahydrothiophen-3-yl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-4-methyl-2-oxo-1-propyl-1,2-dihydropyridine-3-carbonitrile
6-[(1,3-Benzodioxol-5-ylméthyl)amino]-5-{(E)-[3-(1,1-dioxydotétrahydro-3-thiophényl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidène]méthyl}-4-méthyl-2-oxo-1-propyl-1,2-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 667.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.1±3.0 kJ/mol
Flash Point: 357.2±34.3 °C
Index of Refraction: 1.719
Molar Refractivity: 148.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 0.53
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.12
ACD/KOC (pH 5.5): 59.56
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.12
ACD/KOC (pH 7.4): 59.57
Polar Surface Area: 195 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 85.1±5.0 dyne/cm
Molar Volume: 377.2±5.0 cm3

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