3-[(4Z)-4-[(2E,4Z)-4-(3-Ethyl-4-Oxo-2-Thioxo-1,3-Oxazolidin-5-Ylidene)-2-Buten-1-Ylidene]-1(4H)-Quinolinyl]-1-Propanesulfonic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C21H22N2O5S2
IUPAC Name 3-[(4z)-4-[(e,4z)-4-(3-ethyl-4-oxo-2-thioxo-oxazolidin-5-ylidene)but-2-enylidene]-1-quinolyl]propane-1-sulfonic acid
Molecular Mass 446.540 g·mol−1
Heat of Formation -473.7 ± 16.7 kJ·mol−1
Dipole Moment 8.16 ± 1.08 D
Volume 507.35 Å 3
Surface Area 452.71 Å 2
HOMO Energy -8.02 ± 0.55 eV
LUMO Energy -1.78 ± eV
Point Group Symmetry C1
Synonyms
  • 1(4h)-quinolinepropanesulfonic acid, 4-(4-(3-ethyl-4-oxo-2-thioxo-5-oxazolidinylidene)-2-butenylidene)-
  • 3-[(4z)-4-[(e,4z)-4-(3-ethyl-4-keto-2-thioxo-oxazolidin-5-ylidene)but-2-enylidene]-1-quinolyl]propane-1-sulfonic acid
  • 3-[(4z)-4-[(e,4z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)but-2-enylidene]quinolin-1-yl]propane-1-sulfonic acid
  • 3-[(4z)-4-[(e,4z)-4-(3-ethyl-4-oxo-2-thioxo-5-oxazolidinylidene)but-2-enylidene]-1-quinolyl]propane-1-sulfonic acid
  • 3-[(4z)-4-[(e,4z)-4-(3-ethyl-4-oxo-2-thioxo-oxazolidin-5-ylidene)but-2-enylidene]-1-quinolyl]propane-1-sulfonic acid
  • nk 2367
  • nk-2367
CAS Number(s)
  • 71960-70-8
InChIKey JLLWEASFMYXWPS-QOSSCOQVSA-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