(6R,7R)-3-{[(3-Carboxy-4-Nitrophenyl)Sulfanyl]Methyl}-8-Oxo-7-[(2-Thienylacetyl)Amino]-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C21H17N3O8S3
IUPAC Name nitronium (6r,7r)-3-[[(e)-1-ethylprop-1-enyl]sulfanylmethyl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate dihydrate
Molecular Mass 535.570 g·mol−1
Heat of Formation -650.3 ± 16.7 kJ·mol−1
Dipole Moment 6.16 ± 1.08 D
Volume 568.0 Å 3
Surface Area 474.46 Å 2
HOMO Energy -9.24 ± 0.55 eV
LUMO Energy 1.26 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-3-[(3-carboxy-4-nitro-phenyl)sulfanylmethyl]-8-oxo-7-(2-thiophen-2-ylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-[(3-carboxy-4-nitro-phenyl)sulfanylmethyl]-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-[(3-carboxy-4-nitrophenyl)sulfanylmethyl]-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-[[(3-carboxy-4-nitro-phenyl)thio]methyl]-8-keto-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-[[(3-carboxy-4-nitrophenyl)thio]methyl]-8-oxo-7-[[1-oxo-2-(2-thienyl)ethyl]amino]-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, 3-(((3-carboxy-4-nitrophenyl)thio)methyl)-8-oxo-7-((2-thienylacetyl)amino)-, (6r-trans)-
  • centa
CAS Number(s)
  • 80072-86-2
InChIKey PFVWVVUSAORMBB-VQIMIIECSA-N
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