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Substance Name: Benzothiazole, 2,3-dihydro-3-acetyl-2-(2-(3-(cyclohexylmethylamino)propoxy)-5-nitrophenyl)-, (E)-2-butenedioate (1:1)
RN: 86135-39-9
InChIKey: DHCPGXYODHBFNI-WLHGVMLRSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C25-H31-N3-O4-S.C4-H4-O4

Molecular Weight

  • 585.6745
 
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Names and Synonyms

  • Benzothiazole, 2,3-dihydro-3-acetyl-2-(2-(3-(cyclohexylmethylamino)propoxy)-5-nitrophenyl)-, (E)-2-butenedioate (1:1)

Registry Numbers

CAS Registry Number

  • 86135-39-9

System Generated Number

  • 0086135399

Molecular Formulas

Molecular Formula

  • C25-H31-N3-O4-S.C4-H4-O4

Molecular Formula Fragments

  • C25-H31-N3-O4-S
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C25H31N3O4S.C4H4O4/c1-18(29)27-22-11-6-7-12-24(22)33-25(27)21-17-20(28(30)31)13-14-23(21)32-16-8-15-26(2)19-9-4-3-5-10-19;5-3(6)1-2-4(7)8/h6-7,11-14,17,19,25H,3-5,8-10,15-16H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

InChIKey

DHCPGXYODHBFNI-WLHGVMLRSA-N

Smiles

CC(=O)N1c2ccccc2SC1c3cc(ccc3OCCCN(C)C4CCCCC4)[N+](=O)[O-].C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral > 2gm/kg (2000mg/kg)   United States Patent Document. Vol. #4479949,