ChemSpider 2D Image | (7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-{[(~2~H_3_)methyloxy]imino}acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct -2-ene-2-carboxylic acid | C18H15D3N8O7S3

(7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-{[(2H3)methyloxy]imino}acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct -2-ene-2-carboxylic acid

  • Molecular FormulaC18H15D3N8O7S3
  • Average mass557.598 Da
  • Monoisotopic mass557.064880 Da
  • ChemSpider ID114392885

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-{[(2H3)methyloxy]imino}acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct 
-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-{[(2H3)methyloxy]imino}acetyl]amino}-3-{[(2-methyl-5,6-dioxo-1,2,5,6-tetrahydro-1,2,4-triazin-3-yl)sulfanyl]methyl}-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-[[(2Z)-2-(2-amino-4-thiazolyl)-2-[(methyl-d3-oxy)imino]-1-oxoethyl]amino]-8-oxo-3-[[(1,2,5,6-tetrahydro-2-methyl-5,6-dioxo-1,2,4-triazin-3-yl )thio]methyl]-, (7R)- [ACD/Index Name]
Acide (7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2H3)méthyloxy]imino}acétyl]amino}-3-{[(2-méthyl-5,6-dioxo-1,2,5,6-tétrahydro-1,2,4-triazin-3-yl)sulfanyl]méthyl}-8-oxo-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: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.889
Molar Refractivity: 130.0±0.5 cm3
#H bond acceptors: 15
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -0.25
ACD/LogD (pH 5.5): -3.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 288 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 100.1±7.0 dyne/cm
Molar Volume: 281.7±7.0 cm3

Click to predict properties on the Chemicalize site


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