(6R,7R)-3-Methyl-8-Oxo-7-(2-(P-(1,4,5,6-Tetrahydro-2-Pyrimidinyl)Phenyl)Acetamido)-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C20H22N4O4S
IUPAC Name (6r,7r)-3-methyl-8-oxo-7-[[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 414.478 g·mol−1
Heat of Formation -410.4 ± 16.7 kJ·mol−1
Dipole Moment 10.25 ± 1.08 D
Volume 474.4 Å 3
Surface Area 377.32 Å 2
HOMO Energy -8.90 ± 0.55 eV
LUMO Energy -0.59 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-3-methyl-8-oxo-7-(2-(p-(1,4,5,6-tetrahydro-2-pyrimidinyl)phenyl)acetamido)-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-methyl-8-oxo-7-[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]ethanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-methyl-8-oxo-7-[[1-oxo-2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]ethyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-methyl-8-oxo-7-[[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-8-keto-3-methyl-7-[[2-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • 3-methyl-8-oxo-7-(((4-(1,4,5,6r-trans-tetrahydro-2-pyrimidinyl)phenyl)acetyl)amino)-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, 3-methyl-8-oxo-7-(((4-(1,4,5,6-tetrahydro-2-pyrimidinyl)phenyl)acetyl)amino)-, (6r,7r)-
  • cefrotil
  • hr 580
CAS Number(s)
  • 52231-20-6
InChIKey QFTZCQVZVRVDTD-DNVCBOLYSA-N
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