(6R,7R)-7-{[(2E)-2-(2-Amino-1,3-Thiazol-4-Yl)-2-(Methoxyimino)Acetyl]Amino}-3-{[4-(1,3-Oxazol-5-Yl)-1-Pyridiniumyl]Methyl}-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylate

Molecule SVG Image

Properties Simple | Detailed

Formula C22H20N7O6S2+
IUPAC Name (6r,7r)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(4-oxazol-5-ylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular Mass 542.567 g·mol−1
Heat of Formation -41.1 ± 16.7 kJ·mol−1
Dipole Moment 16.36 ± 1.08 D
Volume 581.8 Å 3
Surface Area 474.83 Å 2
HOMO Energy -8.70 ± 0.55 eV
LUMO Energy -2.50 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[4-(1,3-oxazol-5-yl)pyridin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-7-[[(2e)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-3-[[4-(5-oxazolyl)-1-pyridin-1-iumyl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(4-oxazol-5-ylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-8-keto-3-[(4-oxazol-5-ylpyridin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • dq 2556
  • pyridinium, 1-((7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-4-(5-oxazolyl)-, hydroxide, inner salt, (6r-(6-alpha,7-beta(z)))-
CAS Number(s)
  • 102253-70-3
InChIKey IWIVCNVLSKNJJS-IFVXKBPSSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H S C O N