Ceftaroline

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Properties Simple | Detailed

Formula C22H18N8O5S4
IUPAC Name (6r,7r)-7-[[(2z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyiminoacetyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular Mass 602.689 g·mol−1
Heat of Formation 191.9 ± 16.7 kJ·mol−1
Dipole Moment 11.57 ± 1.08 D
Volume 625.39 Å 3
Surface Area 532.58 Å 2
HOMO Energy -7.20 ± 0.55 eV
LUMO Energy -1.49 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-7-[[(2z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyimino-1-oxoethyl]amino]-3-[[4-(1-methyl-4-pyridin-1-iumyl)-2-thiazolyl]thio]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-7-[[(2z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyimino-acetyl]amino]-3-[4-(1-methylpyridin-1-ium-4-yl)thiazol-2-yl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-7-[[(2z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyimino-acetyl]amino]-8-keto-3-[[4-(1-methylpyridin-1-ium-4-yl)thiazol-2-yl]thio]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-7-[[(2z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-ethoxyimino-ethanoyl]amino]-3-[[4-(1-methylpyridin-1-ium-4-yl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
InChIKey RGFBRLNVZCCMSV-BIRGHMBHSA-N
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