(6R,7R)-3-(Acetoxymethyl)-7-({[3-(2-Chlorophenyl)-5-Methyl-1,2-Oxazol-4-Yl]Carbonyl}Amino)-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C21H18ClN3O7S
IUPAC Name (6r,7r)-3-(acetoxymethyl)-7-[[3-(2-chlorobenzene-4,5-diid-1-yl)-5-methyl-isoxazole-4-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 491.902 g·mol−1
Heat of Formation -350.7 ± 16.7 kJ·mol−1
Dipole Moment 5.30 ± 1.08 D
Volume 510.74 Å 3
Surface Area 393.61 Å 2
HOMO Energy -9.32 ± 0.55 eV
LUMO Energy -1.05 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-3-(acetoxymethyl)-7-[[3-(2-chlorophenyl)-5-methyl-isoxazole-4-carbonyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-(acetoxymethyl)-7-[[3-(2-chlorophenyl)-5-methyl-isoxazole-4-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-(acetoxymethyl)-7-[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]-oxomethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-(acetyloxymethyl)-7-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-(acetyloxymethyl)-7-[[3-(2-chlorophenyl)-5-methyl1,2-oxazole-4-carbonyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-(3-(o-chlorophenyl)-5-methyl-4-isoxazolecarboxamido)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid acetate (ester)
  • 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetoxy)methyl)-7-(((3-(2-chlorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-8-oxo-, (6r,7r)-
  • 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetoxy)methyl)-7-(((3-(2-chlorophenyl)-5-methyl-4-isoxazolyl)carbonyl)amino)-8-oxo-, (6r-trans)-
  • cefoxazole
  • cephalosporin 291/1
  • cephoxazol
  • cephoxazole
CAS Number(s)
  • 36920-48-6
InChIKey OCLRGULJISNUQS-OXQOHEQNSA-N
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