ChemSpider 2D Image | (6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino}-8-oxo-3-{[2-(2H-1,2,3-triazol-4-ylamino)ethyl]sulfanyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C16H17N9O5S3

(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino}-8-oxo-3-{[2-(2H-1,2,3-triazol-4-ylamino)ethyl]sulfanyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC16H17N9O5S3
  • Average mass511.559 Da
  • Monoisotopic mass511.051483 Da
  • ChemSpider ID8273423

  • 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)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino}-8-oxo-3-{[2-(2H-1,2,3-triazol-4-ylamino)ethyl]sulfanyl}-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino}-8-oxo-3-{[2-(2H-1,2,3-triazol-4-ylamino)ethyl]sulfanyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(hydroxyimino)-1-oxoethyl]amino]-8-oxo-3-[[2-(2H-1,2,3-triazol-4-ylamino)ethyl]thio]-, (6R,7R)- [ACD/Index Name]
Acide (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acétyl]amino}-8-oxo-3-{[2-(2H-1,2,3-triazol-4-ylamino)éthyl]sulfanyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]

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

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.975
Molar Refractivity: 121.0±0.5 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -1.43
ACD/LogD (pH 5.5): -3.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 291 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 116.7±7.0 dyne/cm
Molar Volume: 246.3±7.0 cm3

Click to predict properties on the Chemicalize site


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