3-[3-(Imidazo[2,1-B][1,3]Benzothiazol-2-Yl)Phenoxy]-3-Oxopropanoic Acid

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Properties Simple | Detailed

Formula C18H12N2O4S
IUPAC Name 3-(3-imidazo[2,1-b][1,3]benzothiazole-4,9-diium-2-ylphenoxy)-3-oxo-propanoic acid
Molecular Mass 352.364 g·mol−1
Heat of Formation -295.6 ± 16.7 kJ·mol−1
Dipole Moment 3.28 ± 1.08 D
Volume 380.76 Å 3
Surface Area 351.81 Å 2
HOMO Energy -8.60 ± 0.55 eV
LUMO Energy -0.95 ± eV
Point Group Symmetry C1
Synonyms
  • 2-(3-carboxyacetoxyphenyl)imidazo(2,1-b)benzothiazole
  • 3-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)-3-keto-propionic acid
  • 3-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)-3-oxo-propanoic acid
  • 3-(3-imidazo[2,1-b][1,3]benzothiazol-2-ylphenoxy)-3-oxopropanoic acid
  • 3-[3-(2-imidazo[2,1-b][1,3]benzothiazolyl)phenoxy]-3-oxopropanoic acid
  • propanedioic acid, mono(3-imidazo(2,1-b)benzothiazol-2-ylphenyl) ester
  • ym 13650
  • ym-13650
CAS Number(s)
  • 87545-58-2
InChIKey DNWBCBXQFVFCFB-UHFFFAOYSA-N
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