ChemSpider 2D Image | (6S)-7-{[(2E)-2-{[(2-Carboxy-2-propanyl)oxy]imino}-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)acetyl]amino}-3-[(3-hydroxy-4-oxo-1(4H)-pyridinyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxy lic acid | C22H22N6O9S2

(6S)-7-{[(2E)-2-{[(2-Carboxy-2-propanyl)oxy]imino}-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)acetyl]amino}-3-[(3-hydroxy-4-oxo-1(4H)-pyridinyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxy lic acid

  • Molecular FormulaC22H22N6O9S2
  • Average mass578.575 Da
  • Monoisotopic mass578.088989 Da
  • ChemSpider ID68024821

  • 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-{[(2-Carboxy-2-propanyl)oxy]imino}-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)acetyl]amino}-3-[(3-hydroxy-4-oxo-1(4H)-pyridinyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsä ure [German] [ACD/IUPAC Name]
(6S)-7-{[(2E)-2-{[(2-Carboxy-2-propanyl)oxy]imino}-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)acetyl]amino}-3-[(3-hydroxy-4-oxo-1(4H)-pyridinyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxy lic acid [ACD/IUPAC Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2E)-2-[(1-carboxy-1-methylethoxy)imino]-2-(2,3-dihydro-2-imino-4-thiazolyl)-1-oxoethyl]amino]-3-[(3-hydroxy-4-oxo-1(4H)-pyridinyl)methyl]-8- oxo-, (6S)- [ACD/Index Name]
Acide (6S)-7-{[(2E)-2-{[(2-carboxy-2-propanyl)oxy]imino}-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)acétyl]amino}-3-[(3-hydroxy-4-oxo-1(4H)-pyridinyl)méthyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-c arboxylique [French] [ACD/IUPAC Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.793
Molar Refractivity: 136.7±0.5 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -0.50
ACD/LogD (pH 5.5): -4.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 273 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 86.8±7.0 dyne/cm
Molar Volume: 321.9±7.0 cm3

Click to predict properties on the Chemicalize site


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