ChemSpider 2D Image | (6S)-3-[(E)-2-{[5,6-Dioxo-4-(2-oxoethyl)-1,4,5,6-tetrahydro-1,2,4-triazin-3-yl]sulfanyl}vinyl]-7-{[(2E)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo [4.2.0]oct-2-ene-2-carboxylic acid | C20H18N8O8S3

(6S)-3-[(E)-2-{[5,6-Dioxo-4-(2-oxoethyl)-1,4,5,6-tetrahydro-1,2,4-triazin-3-yl]sulfanyl}vinyl]-7-{[(2E)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo [4.2.0]oct-2-ene-2-carboxylic acid

  • Molecular FormulaC20H18N8O8S3
  • Average mass594.601 Da
  • Monoisotopic mass594.040955 Da
  • ChemSpider ID68026260

  • 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)-3-[(E)-2-{[5,6-Dioxo-4-(2-oxoethyl)-1,4,5,6-tetrahydro-1,2,4-triazin-3-yl]sulfanyl}vinyl]-7-{[(2E)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo [4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6S)-3-[(E)-2-{[5,6-Dioxo-4-(2-oxoethyl)-1,4,5,6-tetrahydro-1,2,4-triazin-3-yl]sulfanyl}vinyl]-7-{[(2E)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)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-(2,3-dihydro-2-imino-4-thiazolyl)-2-(methoxyimino)-1-oxoethyl]amino]-8-oxo-3-[(E)-2-[[1,4,5,6-tetrahydro-5,6-dioxo-4-(2-oxoethyl)-1,2, 4-triazin-3-yl]thio]ethenyl]-, (6S)- [ACD/Index Name]
Acide (6S)-3-[(E)-2-{[5,6-dioxo-4-(2-oxoéthyl)-1,4,5,6-tétrahydro-1,2,4-triazin-3-yl]sulfanyl}vinyl]-7-{[(2E)-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(méthoxyimino)acétyl]amino}-8-oxo-5-thia-1-azab icyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
Ceftiolene [INN] [Wiki]

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.858
Molar Refractivity: 140.2±0.5 cm3
#H bond acceptors: 16
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -2.04
ACD/LogD (pH 5.5): -4.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 299 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 98.1±7.0 dyne/cm
Molar Volume: 311.9±7.0 cm3

Click to predict properties on the Chemicalize site


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