(3E)-3-(1,3-Benzothiazol-2(3H)-Ylidene)-8-{[Bis(2-Hydroxyethyl)Amino]Methyl}-2H-Chromene-2,7(3H)-Dione

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Properties Simple | Detailed

Formula C21H20N2O5S
IUPAC Name 8-[[bis(2-hydroxyethyl)amino]methyl]-3-(4,5,6,7-tetrahydro-3h-1,3-benzothiazole-2,3a,4,5,6,7,7a-heptaid-2-yl)-4h-chromene-3,4,4a-triide-2,7-dione
Molecular Mass 412.459 g·mol−1
Heat of Formation -513.7 ± 16.7 kJ·mol−1
Dipole Moment 13.09 ± 1.08 D
Volume 458.76 Å 3
Surface Area 378.71 Å 2
HOMO Energy -8.38 ± 0.55 eV
LUMO Energy -2.22 ± eV
Point Group Symmetry C1
Synonyms
  • (3e)-3-(3h-1,3-benzothiazol-2-ylidene)-8-[(bis(2-hydroxyethyl)amino)methyl]chromene-2,7-dione
  • (3e)-3-(3h-1,3-benzothiazol-2-ylidene)-8-[(bis(2-hydroxyethyl)amino)methyl]chromene-2,7-quinone
  • 2h-1-benzopyran-2-one, 3-(2-benzothiazolyl)-8-[[bis(2-hydroxyethyl)amino]methyl]-7-hydroxy-
  • 3-(3h-1,3-benzothiazol-2-ylidene)-8-[(bis(2-hydroxyethyl)amino)methyl]chromene-2,7-quinone
  • oprea1_747651
  • stock1n-28748
InChIKey WMYQOTDDZVUUFR-XSFVSMFZSA-N
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