(6R,7R)-7-{[(2R)-2-(Formyloxy)-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 C19H18N6O6S2
IUPAC Name (6r,7r)-7-[[(2r)-2-formyloxy-2-phenyl-acetyl]amino]-3-[(1-methyl-2,3-diaza-1-azonia-4-azanidacyclopenta-2,5-dien-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 490.513 g·mol−1
Heat of Formation 644.5 ± 16.7 kJ·mol−1
Dipole Moment 7.74 ± 1.08 D
Volume 529.17 Å 3
Surface Area 436.47 Å 2
HOMO Energy -5.79 ± 0.55 eV
LUMO Energy -4.39 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-7-[[(2r)-2-formyloxy-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-[[(2r)-2-formyloxy-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-[[(2r)-2-formyloxy-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-[[(2r)-2-methanoyloxy-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
InChIKey RRJHESVQVSRQEX-SUYBPPKGSA-N
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