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

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Properties Simple | Detailed

Formula C21H33N2O5S2+
IUPAC Name (5z)-3-ethyl-5-[(e,4z)-4-[1-(3-sulfopropyl)-2,3,5,6,7,8-hexahydroquinoline-2,3,4a,5,6,7,8,8a-octaid-4-ylidene]but-2-enylidene]-2-thioxo-oxazolidin-4-one
Molecular Mass 457.627 g·mol−1
Heat of Formation -475.1 ± 16.7 kJ·mol−1
Dipole Moment 8.07 ± 1.08 D
Volume 506.68 Å 3
Surface Area 452.16 Å 2
HOMO Energy -8.03 ± 0.55 eV
LUMO Energy -1.81 ± 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
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