(7S)-2-[(Carboxycarbonyl)Amino]-7-{[(1,1-Dioxido-1,2-Benzothiazol-3-Yl)Oxy]Methyl}-4,7-Dihydro-5H-Thieno[2,3-C]Pyran-3-Carboxylic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C18H14N2O9S2
IUPAC Name (7s)-7-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxymethyl]-2-(oxaloamino)-5,7-dihydro-4h-thieno[2,3-c]pyran-3-carboxylic acid
Molecular Mass 466.442 g·mol−1
Heat of Formation -1192.4 ± 16.7 kJ·mol−1
Dipole Moment 5.15 ± 1.08 D
Volume 459.34 Å 3
Surface Area 411.12 Å 2
HOMO Energy -9.25 ± 0.55 eV
LUMO Energy -1.56 ± eV
Point Group Symmetry C1
Synonyms
  • (7s)-2-(carboxycarbonylamino)-7-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxymethyl]-5,7-dihydro-4h-thieno[5,4-c]pyran-3-carboxylic acid
  • (7s)-7-[(1,1-diketo-1,2-benzothiazol-3-yl)oxymethyl]-2-(oxaloamino)-5,7-dihydro-4h-thieno[5,4-c]pyran-3-carboxylic acid
  • (7s)-7-[(1,1-dioxo-1,2-benzothiazol-3-yl)oxymethyl]-2-(oxaloamino)-5,7-dihydro-4h-thieno[5,4-c]pyran-3-carboxylic acid
  • 7-(1,1-dioxo-1h-benzo[d]isothiazol-3-yloxymethyl)-2-(oxalyl-amino)-4,7-dihydro-5h-thieno[2,3-c]pyran-3-carboxylic acid
InChIKey MDYIGSPVMWSFEZ-JTQLQIEISA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C S O N