ChemSpider 2D Image | 1-[5-(Benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-[4-(hexyloxy)phenyl]-3-hydroxy-4-isonicotinoyl-1,5-dihydro-2H-pyrrol-2-one | C31H30N4O4S2

1-[5-(Benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-[4-(hexyloxy)phenyl]-3-hydroxy-4-isonicotinoyl-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC31H30N4O4S2
  • Average mass586.724 Da
  • Monoisotopic mass586.170837 Da
  • ChemSpider ID12227645

More details:

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

1-[5-(Benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-[4-(hexyloxy)phenyl]-3-hydroxy-4-isonicotinoyl-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
1-[5-(Benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-[4-(hexyloxy)phenyl]-3-hydroxy-4-isonicotinoyl-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
1-[5-(Benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-[4-(hexyloxy)phényl]-3-hydroxy-4-isonicotinoyl-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
2H-Pyrrol-2-one, 5-[4-(hexyloxy)phenyl]-1,5-dihydro-3-hydroxy-1-[5-[(phenylmethyl)thio]-1,3,4-thiadiazol-2-yl]-4-(4-pyridinylcarbonyl)- [ACD/Index 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: 747.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.4±3.0 kJ/mol
Flash Point: 406.1±35.7 °C
Index of Refraction: 1.685
Molar Refractivity: 160.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 7.20
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 1683.73
ACD/KOC (pH 5.5): 3589.15
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 29.14
ACD/KOC (pH 7.4): 62.11
Polar Surface Area: 159 Å2
Polarizability: 63.7±0.5 10-24cm3
Surface Tension: 76.1±5.0 dyne/cm
Molar Volume: 422.9±5.0 cm3

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