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Substance Name: 3(2H)-Benzothiazolepropanenitrile, 2-imino-6-(trifluoromethoxy)-, ethanedioate (1:1)
RN: 130997-37-4
InChIKey: QPPHJRXMBBZAGT-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C11-H8-F3-N3-O-S.C2-H2-O4

Molecular Weight

  • 377.298
 
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Names and Synonyms

Synonyms

  • 2-Imino-3-(2-cyanoethyl)-6-trifluoromethoxybenzothiazoline monooxalate
  • 2-Imino-6-(trifluoromethoxy)-3(2H)-benzothiazolepropanenitrile ethanedioate (1:1)

Systematic Name

  • 3(2H)-Benzothiazolepropanenitrile, 2-imino-6-(trifluoromethoxy)-, ethanedioate (1:1)

Registry Numbers

CAS Registry Number

  • 130997-37-4

System Generated Number

  • 0130997374

Molecular Formulas

Molecular Formula

  • C11-H8-F3-N3-O-S.C2-H2-O4

Molecular Formula Fragments

  • C11-H8-F3-N3-O-S
  • C2-H2-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C11H8F3N3OS.C2H2O4/c12-11(13,14)18-7-2-3-8-9(6-7)19-10(16)17(8)5-1-4-15;3-1(4)2(5)6/h2-3,6,16H,1,5H2;(H,3,4)(H,5,6)

InChIKey

QPPHJRXMBBZAGT-UHFFFAOYSA-N

Smiles

c1cc2c(cc1OC(F)(F)F)sc(=N)n2CCC#N.C(=O)(C(=O)O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal > 15mg/kg (15mg/kg)   United States Patent Document. Vol. #4980356,