5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid, 7-[[(2Z)-2-(2-Amino-5-Chloro-4-Thiazolyl)-2-(Hydroxyimino)-1-Oxoethyl]Amino]-3-[[3-[[(2-Aminoethyl)Thio]Methyl]-4-Pyridinyl]Thio]-8-Oxo-, (6R,7R)-

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Properties Simple | Detailed

Formula C20H23ClN7O5S4+
IUPAC Name [2-[[(6r,7r)-2-carboxy-3-[[3-(2-λ1-azanylethylsulfanylmethyl)-2,6-dihydropyridine-2,6-diylium-4-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-1-(5-chloro-2-λ1-azanyl-thiazol-3-ium-5-id-4-yl)-2-oxo-ethyl]-oxido-azanide
Molecular Mass 605.154 g·mol−1
Heat of Formation -214.6 ± 16.7 kJ·mol−1
Dipole Moment 6.54 ± 1.08 D
Volume 633.56 Å 3
Surface Area 472.41 Å 2
HOMO Energy -8.99 ± 0.55 eV
LUMO Energy 1.74 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-7-[[(2z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyimino-ethanoyl]amino]-3-[3-(2-aminoethylsulfanylmethyl)pyridin-4-yl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[3-(2-aminoethylsulfanylmethyl)pyridin-4-yl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2z)-2-(2-amino-5-chloro-4-thiazolyl)-2-hydroxyimino-1-oxoethyl]amino]-3-[[3-[(2-aminoethylthio)methyl]-4-pyridyl]thio]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2z)-2-(2-amino-5-chloro-thiazol-4-yl)-2-hydroximino-acetyl]amino]-3-[[3-[(2-aminoethylthio)methyl]-4-pyridyl]thio]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2z)-2-(2-amino-5-chloro-thiazol-4-yl)-2-hydroxyimino-acetyl]amino]-3-[[3-(2-aminoethylsulfanylmethyl)-4-pyridyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
InChIKey LTUWUNMGTLOPNC-RLQAYIIJSA-N
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