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

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Properties Simple | Detailed

Formula C16H17N5O7S2
IUPAC Name (6s,7r)-3-(acetoxymethyl)-7-[[(2z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 455.465 g·mol−1
Heat of Formation -675.6 ± 16.7 kJ·mol−1
Dipole Moment 6.00 ± 1.08 D
Volume 491.88 Å 3
Surface Area 422.04 Å 2
HOMO Energy -9.00 ± 0.55 eV
LUMO Energy -1.12 ± eV
Point Group Symmetry C1
Synonyms
  • (6s,7r)-3-(acetoxymethyl)-7-[[(2z)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6s,7r)-3-(acetoxymethyl)-7-[[(2z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6s,7r)-3-(acetoxymethyl)-7-[[(2z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6s,7r)-3-(acetyloxymethyl)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6s,7r)-3-(acetyloxymethyl)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
InChIKey GPRBEKHLDVQUJE-IHRZXMQVSA-N
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