4-{[2-(Allylsulfanyl)-1,3-Benzothiazol-6-Yl]Amino}-4-Oxobutanoic Acid

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Properties Simple | Detailed

Formula C14H14N2O3S2
IUPAC Name 4-[(2-allylsulfanyl-1,3-benzothiazol-6-yl)amino]-4-oxo-butanoic acid
Molecular Mass 322.403 g·mol−1
Heat of Formation -329.1 ± 16.7 kJ·mol−1
Dipole Moment 2.50 ± 1.08 D
Volume 361.8 Å 3
Surface Area 340.96 Å 2
HOMO Energy -8.49 ± 0.55 eV
LUMO Energy -1.26 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[[2-(allylthio)-1,3-benzothiazol-6-yl]amino]-4-keto-butyric acid
  • 4-[[2-(allylthio)-1,3-benzothiazol-6-yl]amino]-4-oxobutanoic acid
  • 4-oxo-4-[(2-prop-2-enylsulfanyl-1,3-benzothiazol-6-yl)amino]butanoic acid
InChIKey MTRGAKUTJCSVKA-UHFFFAOYSA-N
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