(6R,7R)-7-{[(3-Chlorophenyl)Acetyl]Amino}-3-({[(4,4-Dimethylpiperazin-4-Ium-1-Yl)Carbonothioyl]Sulfanyl}Methyl)-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylate

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Properties Simple | Detailed

Formula C21H32ClN4O4S3+
IUPAC Name (6r,7r)-7-[[(e)-5-chloro-3-methyl-pent-4-enoyl]amino]-3-[(4,4-dimethylpiperazin-4-ium-1-carbothioyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
Molecular Mass 536.151 g·mol−1
Heat of Formation -242.2 ± 16.7 kJ·mol−1
Dipole Moment 12.89 ± 1.08 D
Volume 609.31 Å 3
Surface Area 484.98 Å 2
HOMO Energy -8.28 ± 0.55 eV
LUMO Energy 2.00 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-7-[2-(3-chlorophenyl)ethanoylamino]-3-[(4,4-dimethylpiperazin-4-ium-1-yl)carbothioylsulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-7-[[2-(3-chlorophenyl)-1-oxoethyl]amino]-3-[[[(4,4-dimethyl-1-piperazin-4-iumyl)-thioxomethyl]thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-7-[[2-(3-chlorophenyl)acetyl]amino]-3-[(4,4-dimethylpiperazin-4-ium-1-carbothioyl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-7-[[2-(3-chlorophenyl)acetyl]amino]-3-[[(4,4-dimethylpiperazin-4-ium-1-carbothioyl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • 7-(m-chlorophenylacetamido)-3-(4,4-dimethylpiperazinium-1-thiocarbonyl-thiomethyl)-3-cephem-4-carboxylate
  • cephachlomezine
CAS Number(s)
  • 22561-27-9
InChIKey ZWTPTPWLMRXLJE-WIYYLYMNSA-N
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