7-{[(Z)-N-(1-Amino-2-Phenylethylidene)Glycyl]Amino}-3-{[(5-Methyl-1,3,4-Thiadiazol-2-Yl)Sulfanyl]Methyl}-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C21H22N6O4S3
IUPAC Name (6r,7s)-7-[[2-[(z)-(1-amino-2-phenyl-ethylidene)amino]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 518.632 g·mol−1
Heat of Formation -166.8 ± 16.7 kJ·mol−1
Dipole Moment 5.51 ± 1.08 D
Volume 580.55 Å 3
Surface Area 491.76 Å 2
HOMO Energy -8.74 ± 0.55 eV
LUMO Energy -1.23 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7s)-7-[2-[(1-amino-2-phenyl-ethylidene)amino]ethanoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7s)-7-[[2-[(1-amino-2-phenyl-ethylidene)amino]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7s)-7-[[2-[(1-amino-2-phenyl-ethylidene)amino]acetyl]amino]-8-keto-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7s)-7-[[2-[(1-amino-2-phenylethylidene)amino]-1-oxoethyl]amino]-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7s)-7-[[2-[(1-amino-2-phenylethylidene)amino]acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
InChIKey FRZDOWDOYKMQSN-QFBILLFUSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H S C O N