(6R,7R)-7-{[(2Z)-2-[(Carboxymethoxy)Amino]-2-(3H-Pyrazol-3-Ylidene)Acetyl]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 C17H20N9O7S2+
IUPAC Name (6r,7r)-7-[[(2z)-2-(carboxymethyloxyamino)-2-pyrazol-3-ylideneacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 526.527 g·mol−1
Heat of Formation -178.9 ± 16.7 kJ·mol−1
Dipole Moment 7.30 ± 1.08 D
Volume 550.25 Å 3
Surface Area 469.41 Å 2
HOMO Energy -9.47 ± 0.55 eV
LUMO Energy -2.18 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-7-[[(2z)-2-(carboxymethyloxyamino)-1-oxo-2-(3-pyrazolylidene)ethyl]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-[[(2z)-2-(carboxymethyloxyamino)-2-pyrazol-3-ylidene-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-[[(2z)-2-(carboxymethyloxyamino)-2-pyrazol-3-ylidene-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-[[(2z)-2-(carboxymethyloxyamino)-2-pyrazol-3-ylidene-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
  • 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((((carboxymethoxy)imino)-1h-pyrazol-3-ylacetyl)amino)-3-(((1-methyl-1h-tetrazol-5-yl)thio)methyl)-8-oxo-, (6r-(6alpha,7beta(z)))-
  • cpw 86-363
  • cpw 86363
CAS Number(s)
  • 84080-55-7
InChIKey FDKJLXXPKTZQHJ-TVAQGKLQSA-N
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