(6R,7R)-7-{[(2E)-2-(Hydroxyimino)-2-Phenylacetyl]Amino}-3-{[(1-Methyl-1H-Tetrazol-5-Yl)Sulfanyl]Methyl}-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C18H17N7O5S2
IUPAC Name (6r,7r)-3-[(1-methyl-3,4-diaza-1-azonia-2-azanidacyclopenta-3,5-dien-5-yl)sulfanylmethyl]-7-[[(2e)-2-oxidoimino-2-phenyl-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 475.501 g·mol−1
Heat of Formation 381.5 ± 16.7 kJ·mol−1
Dipole Moment 11.12 ± 1.08 D
Volume 496.24 Å 3
Surface Area 359.56 Å 2
HOMO Energy -8.32 ± 0.55 eV
LUMO Energy -2.62 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-7-[[(2e)-2-hydroximino-2-phenyl-acetyl]amino]-8-keto-3-[[(1-methyltetrazol-5-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2e)-2-hydroxyimino-1-oxo-2-phenylethyl]amino]-3-[[(1-methyl-5-tetrazolyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2e)-2-hydroxyimino-2-phenyl-acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2e)-2-hydroxyimino-2-phenyl-ethanoyl]amino]-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2e)-2-hydroxyimino-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((hydroxyimino)phenylacetyl)amino)-3-(((1-methyl-1h-tetrazol-5-yl)thio)methyl)-8-oxo-, (6r-(6alpha,7beta(z)))-
  • sk&f 80000
  • sk&f-80000
  • skf 80000
CAS Number(s)
  • 61606-60-8
InChIKey ZCKHNZPCAFCCFN-WQINNWQWSA-N
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