ChemSpider 2D Image | 1-[5-(Benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-hydroxy-5-[3-methoxy-4-(pentyloxy)phenyl]-4-(4-methylbenzoyl)-1,5-dihydro-2H-pyrrol-2-one | C33H33N3O5S2

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

  • Molecular FormulaC33H33N3O5S2
  • Average mass615.762 Da
  • Monoisotopic mass615.186157 Da
  • ChemSpider ID11905223

More details:

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

1-[5-(Benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-hydroxy-5-[3-methoxy-4-(pentyloxy)phenyl]-4-(4-methylbenzoyl)-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
1-[5-(Benzylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-hydroxy-5-[3-methoxy-4-(pentyloxy)phenyl]-4-(4-methylbenzoyl)-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
2H-Pyrrol-2-one, 1,5-dihydro-3-hydroxy-5-[3-methoxy-4-(pentyloxy)phenyl]-4-(4-methylbenzoyl)-1-[5-[(phenylmethyl)thio]-1,3,4-thiadiazol-2-yl]- [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: 753.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.2±3.0 kJ/mol
Flash Point: 409.6±35.7 °C
Index of Refraction: 1.674
Molar Refractivity: 169.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 8.22
ACD/LogD (pH 5.5): 5.71
ACD/BCF (pH 5.5): 7205.71
ACD/KOC (pH 5.5): 10170.22
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 124.30
ACD/KOC (pH 7.4): 175.44
Polar Surface Area: 155 Å2
Polarizability: 67.1±0.5 10-24cm3
Surface Tension: 71.2±5.0 dyne/cm
Molar Volume: 451.1±5.0 cm3

Click to predict properties on the Chemicalize site


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