ChemSpider 2D Image | (6R,7S)-7-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-3-(propylsulfonyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C17H21N5O7S2

(6R,7S)-7-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-3-(propylsulfonyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC17H21N5O7S2
  • Average mass471.508 Da
  • Monoisotopic mass471.088226 Da
  • ChemSpider ID23170687

  • 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,7S)-7-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-3-(propylsulfonyl)-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R,7S)-7-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-3-(propylsulfonyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
1-Azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2E)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)-1-oxoethyl]amino]-8-oxo-3-(propylsulfonyl)-, (6R,7S)- [ACD/Index Name]
Acide (6R,7S)-7-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(méthoxyimino)acétyl]amino}-8-oxo-3-(propylsulfonyl)-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
7-[2-(2-Amino-thiazol-4-yl)-2-methoxyimino-acetylamino]-8-oxo-3-(propane-1-sulfonyl)-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL311718/

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.749
Molar Refractivity: 110.3±0.5 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 0.15
ACD/LogD (pH 5.5): -1.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 218 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 77.7±7.0 dyne/cm
Molar Volume: 270.9±7.0 cm3

Click to predict properties on the Chemicalize site


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