[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

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Properties Simple | Detailed

Formula C22H25N6O7S3
IUPAC Name carbon dioxide; (6s,7s)-7-[[(2e)-2-ethoxyimino-2-(2-λ1-azanyl-5h-thiazol-3-ium-5-id-4-yl)acetyl]amino]-3-[(1-methyl-2,6-dihydropyridine-2,6-diylium-4-id-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 581.665 g·mol−1
Heat of Formation -488.0 ± 16.7 kJ·mol−1
Dipole Moment 3.43 ± 1.08 D
Volume 644.96 Å 3
Surface Area 543.98 Å 2
HOMO Energy -7.88 ± 0.55 eV
LUMO Energy -0.89 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[4-[[(6s,7s)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyimino-ethanoyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-yl]ethanoate
  • 2-[4-[[(6s,7s)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-yl]acetate
  • 2-[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]methylthio]-1-pyridin-1-iumyl]acetate
  • 2-[4-[[(6s,7s)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-ethoxyimino-acetyl]amino]-2-carboxy-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylthio]pyridin-1-ium-1-yl]acetate
  • 2-[4-[[(6s,7s)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-ethoxyimino-acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methylsulfanyl]pyridin-1-ium-1-yl]acetate
  • me 1220
  • me-1220
  • 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-(6alpha,7beta(z)))-
CAS Number(s)
  • 106061-25-0
InChIKey KVOGDGBIJZGUHF-ZIHJSPIMSA-N
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