ChemSpider 2D Image | 3-Hydroxy-4-isonicotinoyl-1-{5-[(4-methylbenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-5-[3-(3-methylbutoxy)phenyl]-1,5-dihydro-2H-pyrrol-2-one | C31H30N4O4S2

3-Hydroxy-4-isonicotinoyl-1-{5-[(4-methylbenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-5-[3-(3-methylbutoxy)phenyl]-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC31H30N4O4S2
  • Average mass586.724 Da
  • Monoisotopic mass586.170837 Da
  • ChemSpider ID12227390

More details:

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

2H-Pyrrol-2-one, 1,5-dihydro-3-hydroxy-5-[3-(3-methylbutoxy)phenyl]-1-[5-[[(4-methylphenyl)methyl]thio]-1,3,4-thiadiazol-2-yl]-4-(4-pyridinylcarbonyl)- [ACD/Index Name]
3-Hydroxy-4-isonicotinoyl-1-{5-[(4-methylbenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-5-[3-(3-methylbutoxy)phenyl]-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-4-isonicotinoyl-1-{5-[(4-methylbenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-5-[3-(3-methylbutoxy)phenyl]-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
3-Hydroxy-4-isonicotinoyl-1-{5-[(4-méthylbenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}-5-[3-(3-méthylbutoxy)phényl]-1,5-dihydro-2H-pyrrol-2-one [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: 742.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.7±3.0 kJ/mol
Flash Point: 403.1±35.7 °C
Index of Refraction: 1.685
Molar Refractivity: 160.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 6.95
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 215.94
ACD/KOC (pH 5.5): 825.19
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 3.74
ACD/KOC (pH 7.4): 14.28
Polar Surface Area: 159 Å2
Polarizability: 63.7±0.5 10-24cm3
Surface Tension: 75.0±5.0 dyne/cm
Molar Volume: 423.1±5.0 cm3

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