(6R,7R)-7-{[(2E)-2-(2-Amino-1,3-Thiazol-4-Yl)-2-(Methoxyimino)Acetyl]Amino}-8-Oxo-3-(Sulfanylmethyl)-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C14H15N5O5S3
IUPAC Name (6r,7r)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-8-oxo-3-(sulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 429.494 g·mol−1
Heat of Formation -310.2 ± 16.7 kJ·mol−1
Dipole Moment 4.44 ± 1.08 D
Volume 451.13 Å 3
Surface Area 384.46 Å 2
HOMO Energy -8.84 ± 0.55 eV
LUMO Energy -1.06 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-3-(sulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-3-(sulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2e)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-3-(mercaptomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-8-keto-3-(mercaptomethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-8-oxo-3-(sulfanylmethyl)-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-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(mercaptomethyl)-8-oxo-, (6r-(6alpha,7beta(z)))-
  • desfuroylceftiofur
CAS Number(s)
  • 120882-22-6
InChIKey OITCOWCNESRWSM-RWFJUVPESA-N
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