ChemSpider 2D Image | 1-[(Ethoxycarbonyl)oxy]ethyl 7-{[(2-amino-1,3-thiazol-4-yl)acetyl]amino}-3-{[(dimethylcarbamoyl)oxy]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | C21H27N5O9S2

1-[(Ethoxycarbonyl)oxy]ethyl 7-{[(2-amino-1,3-thiazol-4-yl)acetyl]amino}-3-{[(dimethylcarbamoyl)oxy]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

  • Molecular FormulaC21H27N5O9S2
  • Average mass557.597 Da
  • Monoisotopic mass557.125000 Da
  • ChemSpider ID8048142

More details:

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

1-[(Ethoxycarbonyl)oxy]ethyl 7-{[(2-amino-1,3-thiazol-4-yl)acetyl]amino}-3-{[(dimethylcarbamoyl)oxy]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate [ACD/IUPAC Name]
1-[(Ethoxycarbonyl)oxy]ethyl-7-{[(2-amino-1,3-thiazol-4-yl)acetyl]amino}-3-{[(dimethylcarbamoyl)oxy]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carboxylat [German] [ACD/IUPAC Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[2-(2-amino-4-thiazolyl)acetyl]amino]-3-[[[(dimethylamino)carbonyl]oxy]methyl]-8-oxo-, 1-[(ethoxycarbonyl)oxy]ethyl ester [ACD/Index Name]
7-{[2-(2-Amino-1,3-thiazol-4-yl)acétyl]amino}-3-{[(diméthylcarbamoyl)oxy]méthyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylate de 1-[(éthoxycarbonyl)oxy]éthyle [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 818.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 119.0±3.0 kJ/mol
Flash Point: 449.1±34.3 °C
Index of Refraction: 1.632
Molar Refractivity: 131.9±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: -0.25
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.41
ACD/LogD (pH 7.4): 0.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.72
Polar Surface Area: 233 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 75.2±5.0 dyne/cm
Molar Volume: 369.8±5.0 cm3

Click to predict properties on the Chemicalize site


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