(6S,7R)-7-({(2Z)-2-(2-Amino-1,3-Thiazol-4-Yl)-2-[(Carboxymethoxy)Imino]Acetyl}Amino)-8-Oxo-3-Vinyl-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C16H15N5O7S2
IUPAC Name (6s,7r)-7-[[(2z)-2-(2-aminothiazol-4-yl)-2-(carboxymethoxyimino)acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 453.450 g·mol−1
Heat of Formation -578.4 ± 16.7 kJ·mol−1
Dipole Moment 3.13 ± 1.08 D
Volume 474.67 Å 3
Surface Area 415.2 Å 2
HOMO Energy -8.82 ± 0.55 eV
LUMO Energy -0.95 ± eV
Point Group Symmetry C1
Synonyms
  • (6s,7r)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethyloxyimino)acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6s,7r)-7-[[(2z)-2-(2-amino-1,3-thiazol-4-yl)-2-(carboxymethyloxyimino)ethanoyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6s,7r)-7-[[(2z)-2-(2-amino-4-thiazolyl)-2-(carboxymethyloxyimino)-1-oxoethyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6s,7r)-7-[[(2z)-2-(2-aminothiazol-4-yl)-2-(carboxymethyloxyimino)acetyl]amino]-8-keto-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6s,7r)-7-[[(2z)-2-(2-aminothiazol-4-yl)-2-(carboxymethyloxyimino)acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
InChIKey OKBVVJOGVLARMR-IHRZXMQVSA-N
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