Deprecated ChemSpider Record

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ChemSpider 2D Image | 7-{[(3,5-Dichloro-4-oxo-1-piperidinyl)acetyl]amino}-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C18H19Cl2N5O5S3

7-{[(3,5-Dichloro-4-oxo-1-piperidinyl)acetyl]amino}-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC18H19Cl2N5O5S3
  • Average mass552.475 Da
  • Monoisotopic mass550.992554 Da
  • ChemSpider ID21513339

More details:





Date of deprecation: 12:20, Oct 13, 2016
Reason for deprecation: Deprecate record: 4 undefined stereocentres

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Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[2-(3,5-dichloro-4-oxo-1-piperidinyl)acetyl]amino]-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo- [ACD/Index Name]
7-{[(3,5-Dichlor-4-oxo-1-piperidinyl)acetyl]amino}-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
7-{[(3,5-Dichloro-4-oxo-1-piperidinyl)acetyl]amino}-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
7-{[(3,5-Dichloro-4-oxopiperidin-1-yl)acetyl]amino}-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Acide 7-{[2-(3,5-dichloro-4-oxo-1-pipéridinyl)acétyl]amino}-3-{[(5-méthyl-1,3,4-thiadiazol-2-yl)sulfanyl]méthyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
MFCD00864865 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.719
Molar Refractivity: 126.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 0.87
ACD/LogD (pH 5.5): -2.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 212 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 94.9±5.0 dyne/cm
Molar Volume: 321.6±5.0 cm3

Click to predict properties on the Chemicalize site