ChemSpider 2D Image | (6R,7R)-7-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-{[(R)-carboxy(3,4-dihydroxyphenyl)methoxy]imino}acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid | C20H17N5O9S2

(6R,7R)-7-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-{[(R)-carboxy(3,4-dihydroxyphenyl)methoxy]imino}acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC20H17N5O9S2
  • Average mass535.507 Da
  • Monoisotopic mass535.046753 Da
  • ChemSpider ID7851334
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(6R,7R)-7-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-{[(R)-carboxy(3,4-dihydroxyphenyl)methoxy]imino}acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R,7R)-7-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-{[(R)-carboxy(3,4-dihydroxyphenyl)methoxy]imino}acetyl]amino}-8-oxo-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-[[(2E)-2-(2-amino-4-thiazolyl)-2-[[(R)-carboxy(3,4-dihydroxyphenyl)methoxy]imino]-1-oxoethyl]amino]-8-oxo-, (6R,7R)- [ACD/Index Name]
Acide (6R,7R)-7-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(R)-carboxy(3,4-dihydroxyphényl)méthoxy]imino}acétyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
130853-14-4 [RN]
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)((carboxy(3,4-dihydroxyphenyl)methoxy)imino)acetyl)amino)-8-oxo-, (6R-(6α,7β(Z(R*))))-

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

GR 69153 [DBID]
GR-69153 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.853
Molar Refractivity: 123.4±0.5 cm3
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 0.88
ACD/LogD (pH 5.5): -4.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 279 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 100.2±7.0 dyne/cm
Molar Volume: 275.5±7.0 cm3

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