2-({(E)-[1-(2-Amino-1,3-Thiazol-4-Yl)-2-{[(3S)-1-({[(3E)-3-(4-Hydroxy-5-Oxo-2(5H)-Pyridinylidene)-4-Methyl-5-Oxo-1,2,4-Triazolidin-1-Yl]Sulfonyl}Carbamoyl)-2-Oxo-3-Azetidinyl]Amino}-2-Oxoethylidene]Amino}Oxy)-2-Methylpropanoic Acid

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Properties Simple | Detailed

Formula C12H15N10O11S2
IUPAC Name [(z)-c-cyano-n-[[(3e)-3-[(2e)-2-hydroxyimino-3-(iminosulfonioamino)propanoyl]iminio-2-oxo-azetidine-1-carbonyl]sulfamoyl-(hydroxymethyl)amino]carbonimidoyl]-methylidyne-ammonium; dioxirane; molecular oxygen
Molecular Mass 539.438 g·mol−1
Heat of Formation -1141.2 ± 16.7 kJ·mol−1
Dipole Moment 5.24 ± 1.08 D
Volume 699.13 Å 3
Surface Area 532.53 Å 2
HOMO Energy -8.50 ± 0.55 eV
LUMO Energy -1.67 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3s)-1-[[(3e)-3-(4-hydroxy-5-oxo-pyridin-2-ylidene)-4-methyl-5-oxo-1,2,4-triazolidin-1-yl]sulfonylcarbamoyl]-2-oxo-azetidin-3-yl]amino]-2-oxo-ethylidene]amino]oxy-2-methyl-propanoic acid
  • 2-[[1-(2-amino-4-thiazolyl)-2-[[(3s)-1-[[[(3e)-3-(4-hydroxy-5-oxo-2-pyridylidene)-4-methyl-5-oxo-1,2,4-triazolidin-1-yl]sulfonylamino]-oxomethyl]-2-oxo-3-azetidinyl]amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
  • 2-[[1-(2-aminothiazol-4-yl)-2-[[(3s)-1-[[(3e)-3-(4-hydroxy-5-keto-2-pyridylidene)-5-keto-4-methyl-1,2,4-triazolidin-1-yl]sulfonylcarbamoyl]-2-keto-azetidin-3-yl]amino]-2-keto-ethylidene]amino]oxy-2-methyl-propionic acid
  • 2-[[1-(2-aminothiazol-4-yl)-2-[[(3s)-1-[[(3e)-3-(4-hydroxy-5-oxo-2-pyridylidene)-4-methyl-5-oxo-1,2,4-triazolidin-1-yl]sulfonylcarbamoyl]-2-oxo-azetidin-3-yl]amino]-2-oxo-ethylidene]amino]oxy-2-methyl-propanoic acid
  • propanoic acid, 2-(((1-(2-amino-4-thiazolyl)-2-((1-((((3-(1,4-dihydro-5-hydroxy-4-oxo-2-pyridinyl)-4,5-dihydro-4-methyl-5-oxo-1h-1,2,4-triazol-1-yl)sulfonyl)amino)carbonyl)-2-oxo-3-azetidinyl)amino)-2-oxoethylidene)imino)oxy)-2-methyl-, (s-(z))-
  • u 78 608
  • u 78608
  • u-78608
CAS Number(s)
  • 123444-35-9
InChIKey IPANKKJUWOCFQK-AQGWRMIQSA-N
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