ChemSpider 2D Image | [(5E)-5-{4-[(2-Hydroxyethyl)sulfanyl]-3-nitrobenzylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid | C14H12N2O6S3

[(5E)-5-{4-[(2-Hydroxyethyl)sulfanyl]-3-nitrobenzylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid

  • Molecular FormulaC14H12N2O6S3
  • Average mass400.450 Da
  • Monoisotopic mass399.985748 Da
  • ChemSpider ID79761801

  • Double-bond stereo - Double-bond stereo

More details:

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

[(5E)-5-{4-[(2-Hydroxyethyl)sulfanyl]-3-nitrobenzyliden}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]essigsäure [German] [ACD/IUPAC Name]
[(5E)-5-{4-[(2-Hydroxyethyl)sulfanyl]-3-nitrobenzylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetic acid [ACD/IUPAC Name]
3-Thiazolidineacetic acid, 5-[[4-[(2-hydroxyethyl)thio]-3-nitrophenyl]methylene]-4-oxo-2-thioxo-, (5E)- [ACD/Index Name]
Acide [(5E)-5-{4-[(2-hydroxyéthyl)sulfanyl]-3-nitrobenzylidène}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acétique [French] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 649.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.6±3.0 kJ/mol
Flash Point: 346.5±34.3 °C
Index of Refraction: 1.771
Molar Refractivity: 97.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): -0.66
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.45
ACD/LogD (pH 7.4): -2.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 206 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 107.1±5.0 dyne/cm
Molar Volume: 235.0±5.0 cm3

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