ChemSpider 2D Image | (6R,7R)-3-(Acetoxymethyl)-7-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydrazonoacetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C15H16N6O6S2

(6R,7R)-3-(Acetoxymethyl)-7-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydrazonoacetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC15H16N6O6S2
  • Average mass440.454 Da
  • Monoisotopic mass440.057281 Da
  • ChemSpider ID23234929

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(6R,7R)-3-(Acetoxymethyl)-7-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydrazonoacetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R,7R)-3-(Acetoxymethyl)-7-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydrazonoacetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
(6R,7R)-3-[(acetyloxy)methyl]-7-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydrazinylideneacetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[(2E)-2-(2-amino-4-thiazolyl)-2-hydrazinylidene-1-oxoethyl]amino]-8-oxo-, (6R,7R)- [ACD/Index Name]
Acide (6R,7R)-3-(acétoxyméthyl)-7-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydrazonoacétyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
3-Acetoxymethyl-7-[2-(2-amino-thiazol-4-yl)-2-hydrazono-acetylamino]-8-oxo-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL351081/

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.853
Molar Refractivity: 102.1±0.5 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -1.18
ACD/LogD (pH 5.5): -3.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 244 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 97.3±7.0 dyne/cm
Molar Volume: 227.9±7.0 cm3

Click to predict properties on the Chemicalize site


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