ChemSpider 2D Image | Ethyl 2-{3-[(E)-{2-[(4-fluorophenyl)amino]-4-oxo-1,3-thiazol-5(4H)-ylidene}methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate | C27H26FN3O3S2

Ethyl 2-{3-[(E)-{2-[(4-fluorophenyl)amino]-4-oxo-1,3-thiazol-5(4H)-ylidene}methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

  • Molecular FormulaC27H26FN3O3S2
  • Average mass523.642 Da
  • Monoisotopic mass523.139954 Da
  • ChemSpider ID12981924

  • Double-bond stereo - Double-bond stereo

More details:

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

2-{3-[(E)-{2-[(4-Fluorophényl)amino]-4-oxo-1,3-thiazol-5(4H)-ylidène}méthyl]-2,5-diméthyl-1H-pyrrol-1-yl}-4,5,6,7-tétrahydro-1-benzothiophène-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Benzo[b]thiophene-3-carboxylic acid, 2-[3-[(E)-[2-[(4-fluorophenyl)amino]-4-oxo-5(4H)-thiazolylidene]methyl]-2,5-dimethyl-1H-pyrrol-1-yl]-4,5,6,7-tetrahydro-, ethyl ester [ACD/Index Name]
Ethyl 2-{3-[(E)-{2-[(4-fluorophenyl)amino]-4-oxo-1,3-thiazol-5(4H)-ylidene}methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate [ACD/IUPAC Name]
Ethyl-2-{3-[(E)-{2-[(4-fluorphenyl)amino]-4-oxo-1,3-thiazol-5(4H)-yliden}methyl]-2,5-dimethyl-1H-pyrrol-1-yl}-4,5,6,7-tetrahydro-1-benzothiophen-3-carboxylat [German] [ACD/IUPAC Name]
ethyl 2-[3-({2-[(4-fluorophenyl)imino]-4-oxo-1,3-thiazolidin-5-ylidene}methyl)-2,5-dimethyl-1H-pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.685
Molar Refractivity: 142.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 6.32
ACD/LogD (pH 5.5): 5.45
ACD/BCF (pH 5.5): 8123.56
ACD/KOC (pH 5.5): 21873.71
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 6957.32
ACD/KOC (pH 7.4): 18733.45
Polar Surface Area: 126 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 374.7±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement