ChemSpider 2D Image | (6S)-7-{[(2E)-2-(Ethoxyimino)-2-(5-imino-2,5-dihydro-1,2,4-thiadiazol-3-yl)acetyl]amino}-3-{[4-(1-methyl-4-pyridiniumyl)-1,3-thiazol-2-yl]sulfanyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxyl ate | C22H20N8O5S4

(6S)-7-{[(2E)-2-(Ethoxyimino)-2-(5-imino-2,5-dihydro-1,2,4-thiadiazol-3-yl)acetyl]amino}-3-{[4-(1-methyl-4-pyridiniumyl)-1,3-thiazol-2-yl]sulfanyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxyl ate

  • Molecular FormulaC22H20N8O5S4
  • Average mass604.705 Da
  • Monoisotopic mass604.043945 Da
  • ChemSpider ID68025955

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(6S)-7-{[(2E)-2-(Ethoxyimino)-2-(5-imino-2,5-dihydro-1,2,4-thiadiazol-3-yl)acetyl]amino}-3-{[4-(1-methyl-4-pyridiniumyl)-1,3-thiazol-2-yl]sulfanyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carboxyla t [German] [ACD/IUPAC Name]
(6S)-7-{[(2E)-2-(Ethoxyimino)-2-(5-imino-2,5-dihydro-1,2,4-thiadiazol-3-yl)acetyl]amino}-3-{[4-(1-methyl-4-pyridiniumyl)-1,3-thiazol-2-yl]sulfanyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxyl ate [ACD/IUPAC Name]
(6S)-7-{[(2E)-2-(Éthoxyimino)-2-(5-imino-2,5-dihydro-1,2,4-thiadiazol-3-yl)acétyl]amino}-3-{[4-(1-méthyl-4-pyridiniumyl)-1,3-thiazol-2-yl]sulfanyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxyl ate [French] [ACD/IUPAC Name]
Pyridinium, 4-[2-[[(6S)-2-carboxy-7-[[(2E)-2-(2,5-dihydro-5-imino-1,2,4-thiadiazol-3-yl)-2-(ethoxyimino)-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]thio]-4-thiazolyl]-1-methyl-, i nner salt [ACD/Index Name]
PPI 0903M

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: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -2.26
ACD/LogD (pH 5.5): -2.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.29
ACD/LogD (pH 7.4): -2.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 280 Å2
Polarizability:
Surface Tension:
Molar Volume:

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