ChemSpider 2D Image | [4-({[(6S,7S)-7-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(ethoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)-1-pyridiniumyl]acetate | C22H22N6O7S3

[4-({[(6S,7S)-7-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(ethoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)-1-pyridiniumyl]acetate

  • Molecular FormulaC22H22N6O7S3
  • Average mass578.641 Da
  • Monoisotopic mass578.071228 Da
  • ChemSpider ID7851304

  • 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

[4-({[(6S,7S)-7-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(ethoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)-1-pyridiniumyl]acetat [German] [ACD/IUPAC Name]
[4-({[(6S,7S)-7-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(ethoxyimino)acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)-1-pyridiniumyl]acetate [ACD/IUPAC Name]
[4-({[(6S,7S)-7-{[(2E)-2-(2-Amino-1,3-thiazol-4-yl)-2-(éthoxyimino)acétyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-én-3-yl]méthyl}sulfanyl)-1-pyridiniumyl]acétate [French] [ACD/IUPAC Name]
Pyridinium, 4-[[[(6S,7S)-7-[[(2E)-2-(2-amino-4-thiazolyl)-2-(ethoxyimino)-1-oxoethyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]thio]-1-(carboxymethyl)-, inner salt [ACD/Index Name]
106061-25-0 [RN]
Pyridinium, 4-(((7-(((2-amino-4-thiazolyl)(ethoxyimino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)thio)-1-(carboxymethyl)-, hydroxide, inner salt, (6R-(6α,7β(Z)))-
PYRIDINIUM,4-[[[7-[[(2-AMINO-4-THIAZOLYL)(ETHOXYIMINO)ACETYL]AMINO]-2-CARBOXY-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-EN-3-YL]METHYL]THIO]-1-(CARBOXYMETHYL)-,INNER SALT, [6R-[6A,7B(Z)]]- (9CI)

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

ME 1220 [DBID]
ME-1220 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -2.33
ACD/LogD (pH 5.5): -2.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 270 Å2
Polarizability:
Surface Tension:
Molar Volume:

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