ChemSpider 2D Image | (6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino}-8-oxo-3-{(E)-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyrrolidinylidene]methyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic ac
id | C19H17F3N6O6S2

(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino}-8-oxo-3-{(E)-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyrrolidinylidene]methyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic ac id

  • Molecular FormulaC19H17F3N6O6S2
  • Average mass546.500 Da
  • Monoisotopic mass546.060303 Da
  • ChemSpider ID7852426
  • 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-{(E)-[2-oxo-1-(2,2,2-trifluorethyl)-3-pyrrolidinyliden]methyl}-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-{(E)-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyrrolidinylidene]methyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic ac id [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-[(E)-[2-oxo-1-(2,2,2-trifluoroethyl)-3-pyrrolidinylidene]methyl]-, (6 R,7R)- [ACD/Index Name]
Acide (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acétyl]amino}-8-oxo-3-{(E)-[2-oxo-1-(2,2,2-trifluoroéthyl)-3-pyrrolidinylidène]méthyl}-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxy lique [French] [ACD/IUPAC Name]
(6R,7R)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino}-8-oxo-3-[2-oxo-1-(2,2,2-trifluoro-ethyl)-pyrrolidin-(3E)-ylidenemethyl]-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid
161672-76-0 [RN]
5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLICACID,7-[[(2-AMINO-4-THIAZOLYL)(HYDROXYIMINO)ACETYL]AMINO]-8-OXO-3-[[2-OXO-1-(2,2,2-TRIFLUOROETHYL)-3-PYRROLIDINYLIDENE]METHYL]-,[6R-[3(E),6A,7B(Z)]]- (9CI)
Ro-25-6833

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: 1.789
Molar Refractivity: 119.8±0.5 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -1.00
ACD/LogD (pH 5.5): -3.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 232 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 81.9±7.0 dyne/cm
Molar Volume: 283.2±7.0 cm3

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