ChemSpider 2D Image | 6-[(1,3-Benzodioxol-5-ylmethyl)amino]-1-butyl-4-methyl-2-oxo-5-{(E)-[4-oxo-3-(2-phenylethyl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-1,2-dihydro-3-pyridinecarbonitrile | C31H30N4O4S2

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

  • Molecular FormulaC31H30N4O4S2
  • Average mass586.724 Da
  • Monoisotopic mass586.170837 Da
  • ChemSpider ID11924705

  • 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-butyl-1,2-dihydro-4-methyl-2-oxo-5-[(E)-[4-oxo-3-(2-phenylethyl)-2-thioxo-5-thiazolidinylidene]methyl]- [ACD/Index Name]
6-[(1,3-Benzodioxol-5-ylmethyl)amino]-1-butyl-4-methyl-2-oxo-5-{(E)-[4-oxo-3-(2-phenylethyl)-2-thioxo-1,3-thiazolidin-5-yliden]methyl}-1,2-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
6-[(1,3-Benzodioxol-5-ylmethyl)amino]-1-butyl-4-methyl-2-oxo-5-{(E)-[4-oxo-3-(2-phenylethyl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-1,2-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
6-[(1,3-Benzodioxol-5-ylméthyl)amino]-1-butyl-4-méthyl-2-oxo-5-{(E)-[4-oxo-3-(2-phényléthyl)-2-thioxo-1,3-thiazolidin-5-ylidène]méthyl}-1,2-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
6-[(1,3-Benzodioxol-5-ylmethyl)amino]-1-butyl-4-methyl-2-oxo-5-{(E)-[4-oxo-3-(2-phenylethyl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-1,2-dihydropyridine-3-carbonitrile

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

Density: 1.4±0.1 g/cm3
Boiling Point: 629.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.2±3.0 kJ/mol
Flash Point: 334.6±34.3 °C
Index of Refraction: 1.702
Molar Refractivity: 162.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 369.88
ACD/KOC (pH 5.5): 2397.83
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 369.90
ACD/KOC (pH 7.4): 2397.97
Polar Surface Area: 152 Å2
Polarizability: 64.3±0.5 10-24cm3
Surface Tension: 74.8±5.0 dyne/cm
Molar Volume: 418.7±5.0 cm3

Click to predict properties on the Chemicalize site


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