(6R,7R)-7-{[(2E)-2-(2-Amino-1,3-Thiazol-4-Yl)-2-(Hydroxyimino)Acetyl]Amino}-8-Oxo-3-{[(1H-1,2,3-Triazol-4-Ylsulfanyl)Methyl]Sulfanyl}-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C15H13N8O5S4
IUPAC Name (6r,7r)-7-[[(2e,3z)-3-cyanoimino-2-hydroxyimino-4-thioxo-butanoyl]amino]-3-[[(z)-isocyanoazo]methylsulfanylmethylsulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 513.574 g·mol−1
Heat of Formation -73.8 ± 16.7 kJ·mol−1
Dipole Moment 4.28 ± 1.08 D
Volume 520.0 Å 3
Surface Area 374.74 Å 2
HOMO Energy -8.59 ± 0.55 eV
LUMO Energy -1.37 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyimino-ethanoyl]amino]-8-oxo-3-(2h-1,2,3-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2e)-2-(2-amino-4-thiazolyl)-2-hydroxyimino-1-oxoethyl]amino]-8-oxo-3-[(2h-triazol-4-ylthio)methylthio]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-hydroximino-acetyl]amino]-8-keto-3-[(2h-triazol-4-ylthio)methylthio]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-8-oxo-3-(2h-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CAS Number(s)
  • 140128-74-1
InChIKey UEQVTKSAEXANEZ-DKQCJYJNSA-N
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