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Substance Name: Benzothiazolium, 3-ethyl-2-((3-ethyl-5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thiazolidinylidene)methyl)-, acetate, trihydrate
RN: 147366-52-7
InChIKey: LISQOYBLBQYQND-FKWCIMQXSA-M

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C23-H22-N3-O-S3.C2-H3-O2.3H2-O

Molecular Weight

  • 511.6885
 
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Names and Synonyms

  • Benzothiazolium, 3-ethyl-2-((3-ethyl-5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thiazolidinylidene)methyl)-, acetate, trihydrate

Registry Numbers

CAS Registry Number

  • 147366-52-7

System Generated Number

  • 0147366527

Molecular Formulas

Molecular Formula

  • C23-H22-N3-O-S3.C2-H3-O2.3H2-O

Molecular Formula Fragments

  • C2-H3-O2
  • C23-H22-N3-O-S3
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C23H22N3OS3.C2H4O2/c1-4-25-16-11-7-9-13-18(16)28-19(25)14-20-26(5-2)22(27)21(30-20)23-24(3)15-10-6-8-12-17(15)29-23;1-2(3)4/h6-14H,4-5H2,1-3H3;1H3,(H,3,4)/q+1;/p-1/b23-21+;

InChIKey

LISQOYBLBQYQND-FKWCIMQXSA-M

Smiles

CCn1/c(=C/c2[n+](c3ccccc3s2)CC)/s/c(=C/4\N(c5ccccc5S4)C)/c1=O.CC(=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 30mg/kg (30mg/kg)   Journal of Medicinal Chemistry. Vol. 41, Pg. 130, 1998.
mouse LD50 intravenous 5mg/kg (5mg/kg)   Journal of Medicinal Chemistry. Vol. 41, Pg. 130, 1998.