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Search term: SILZYEKEEWLBCO-DIAVIDTQSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (7R)-7-({[(2,5-Dichlorophenyl)sulfanyl]acetyl}amino)-8-oxo-3-{[(3-pyridinylcarbonyl)oxy]methyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C22H17Cl2N3O6S2

(7R)-7-({[(2,5-Dichlorophenyl)sulfanyl]acetyl}amino)-8-oxo-3-{[(3-pyridinylcarbonyl)oxy]methyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC22H17Cl2N3O6S2
  • Average mass554.423 Da
  • Monoisotopic mass552.993591 Da
  • ChemSpider ID23151443

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(7R)-7-({[(2,5-Dichlorophenyl)sulfanyl]acetyl}amino)-8-oxo-3-{[(3-pyridinylcarbonyl)oxy]methyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
(7R)-7-({[(2,5-Dichlorphenyl)sulfanyl]acetyl}amino)-8-oxo-3-{[(3-pyridinylcarbonyl)oxy]methyl}-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[2-[(2,5-dichlorophenyl)thio]acetyl]amino]-8-oxo-3-[[(3-pyridinylcarbonyl)oxy]methyl]-, (7R)- [ACD/Index Name]
Acide (7R)-7-({2-[(2,5-dichlorophényl)sulfanyl]acétyl}amino)-8-oxo-3-{[(3-pyridinylcarbonyl)oxy]méthyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
7-[2-(2,5-Dichloro-phenylsulfanyl)-acetylamino]-8-oxo-3-(pyridine-3-carbonyloxymethyl)-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL294383/

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

Density: 1.7±0.1 g/cm3
Boiling Point: 859.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.9±3.0 kJ/mol
Flash Point: 473.6±34.3 °C
Index of Refraction: 1.727
Molar Refractivity: 132.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.77
ACD/LogD (pH 7.4): -0.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 177 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 88.8±5.0 dyne/cm
Molar Volume: 333.1±5.0 cm3

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