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

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

  • Molecular FormulaC31H30N4O4S2
  • Average mass586.724 Da
  • Monoisotopic mass586.170837 Da
  • ChemSpider ID11924609

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Pyridinecarbonitrile, 5-[(E)-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2-thioxo-5-thiazolidinylidene]methyl]-1-butyl-1,2-dihydro-4-methyl-2-oxo-6-[(2-phenylethyl)amino]- [ACD/Index Name]
5-{(E)-[3-(1,3-Benzodioxol-5-ylmethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-yliden]methyl}-1-butyl-4-methyl-2-oxo-6-[(2-phenylethyl)amino]-1,2-dihydro-3-pyridincarbonitril [German] [ACD/IUPAC Name]
5-{(E)-[3-(1,3-Benzodioxol-5-ylmethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-1-butyl-4-methyl-2-oxo-6-[(2-phenylethyl)amino]-1,2-dihydro-3-pyridinecarbonitrile [ACD/IUPAC Name]
5-{(E)-[3-(1,3-Benzodioxol-5-ylméthyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidène]méthyl}-1-butyl-4-méthyl-2-oxo-6-[(2-phényléthyl)amino]-1,2-dihydro-3-pyridinecarbonitrile [French] [ACD/IUPAC Name]
5-{(E)-[3-(1,3-Benzodioxol-5-ylmethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}-1-butyl-4-methyl-2-oxo-6-[(2-phenylethyl)amino]-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: 629.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.1±3.0 kJ/mol
Flash Point: 334.2±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): 3.78
ACD/BCF (pH 5.5): 442.62
ACD/KOC (pH 5.5): 2726.29
ACD/LogD (pH 7.4): 3.79
ACD/BCF (pH 7.4): 442.83
ACD/KOC (pH 7.4): 2727.61
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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