ChemSpider 2D Image | 4-[Hydroxy(4-pyridinyl)methylene]-1-{5-[(4-methylbenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-5-[4-(pentyloxy)phenyl]-2,3-pyrrolidinedione | C31H30N4O4S2

4-[Hydroxy(4-pyridinyl)methylene]-1-{5-[(4-methylbenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-5-[4-(pentyloxy)phenyl]-2,3-pyrrolidinedione

  • Molecular FormulaC31H30N4O4S2
  • Average mass586.724 Da
  • Monoisotopic mass586.170837 Da
  • ChemSpider ID4368662

More details:

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

2,3-Pyrrolidinedione, 4-(hydroxy-4-pyridinylmethylene)-1-[5-[[(4-methylphenyl)methyl]thio]-1,3,4-thiadiazol-2-yl]-5-[4-(pentyloxy)phenyl]- [ACD/Index Name]
4-[Hydroxy(4-pyridinyl)methylen]-1-{5-[(4-methylbenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-5-[4-(pentyloxy)phenyl]-2,3-pyrrolidindion [German] [ACD/IUPAC Name]
4-[Hydroxy(4-pyridinyl)methylene]-1-{5-[(4-methylbenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-5-[4-(pentyloxy)phenyl]-2,3-pyrrolidinedione [ACD/IUPAC Name]
4-[Hydroxy(4-pyridinyl)méthylène]-1-{5-[(4-méthylbenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-5-[4-(pentyloxy)phényl]-2,3-pyrrolidinedione [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 771.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.9±3.0 kJ/mol
Flash Point: 420.6±35.7 °C
Index of Refraction: 1.686
Molar Refractivity: 160.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 7.39
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 15781.45
ACD/KOC (pH 5.5): 34197.75
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 6936.11
ACD/KOC (pH 7.4): 15030.27
Polar Surface Area: 159 Å2
Polarizability: 63.7±0.5 10-24cm3
Surface Tension: 75.9±5.0 dyne/cm
Molar Volume: 422.5±5.0 cm3

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