3-({[5-Methoxy-2-(2-Methyl-2-Propanyl)-1,3-Benzothiazol-6-Yl]Carbamothioyl}Sulfanyl)Propanoic Acid

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Formula C16H20N2O3S3
IUPAC Name 3-[(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)carbamothioylsulfanyl]propanoic acid
Molecular Mass 384.537 g·mol−1
Heat of Formation -346.9 ± 16.7 kJ·mol−1
Dipole Moment 4.47 ± 1.08 D
Volume 443.84 Å 3
Surface Area 377.93 Å 2
HOMO Energy -8.35 ± 0.55 eV
LUMO Energy -1.07 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)thiocarbamoylthio]propionic acid
  • 3-[[[(2-tert-butyl-5-methoxy-1,3-benzothiazol-6-yl)amino]-thioxomethyl]thio]propanoic acid
  • cgp 20376
  • cgp-20376
  • n-(2-tert-butyl-5-methoxybenzothiazol-6-yl)dithiocarbonic acid 5-(1-carboxyethyl)ether
  • propanoic acid, 3-((((2-(1,1-dimethylethyl)-5-methoxy-6-benzothiazolyl)amino)thioxomethyl)thio)-
CAS Number(s)
  • 81059-04-3
InChIKey SGSGNVTYYAWSKN-UHFFFAOYSA-N
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