2-{4-[4-(7-Chloro-2,3-Dihydro-1,4-Benzodioxin-5-Yl)-1-Piperazinyl]Butyl}-1,2-Benzothiazol-3(2H)-One 1,1-Dioxide

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Properties Simple | Detailed

Formula C23H26ClN3O5S
IUPAC Name 2-[4-[4-(7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
Molecular Mass 491.988 g·mol−1
Heat of Formation -178.7 ± 16.7 kJ·mol−1
Dipole Moment 4.57 ± 1.08 D
Volume 532.47 Å 3
Surface Area 392.3 Å 2
HOMO Energy -8.34 ± 0.55 eV
LUMO Energy -1.13 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[4-[4-(6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-1-piperazinyl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
  • 2-[4-[4-(6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)piperazin-1-yl]butyl]-1,1-diketo-1,2-benzothiazol-3-one
  • 2-[4-[4-(6-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
  • pdsp1_000932
  • pdsp2_000918
InChIKey LYXKFNHUJJDTIA-UHFFFAOYSA-N
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