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Substance Name: 3-Thiazolidineacetic acid, 5-((4-(bis(2-chloroethyl)amino)phenyl)methylene)-4-oxo-2-thioxo-, compd. with 2,2'-iminobis(ethanol) (1:1)
RN: 101018-61-5
InChIKey: MKPXMCPFWMBOMO-KJEVSKRMSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C16-H16-Cl2-N2-O3-S2.C4-H11-N-O2

Molecular Weight

  • 524.4873
 
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Names and Synonyms

Synonym

  • 3-(Carboxymethyl)-5-(p-di(2-chloroethyl)aminobenzylidene)rhodanine diethanolamine

Systematic Name

  • 3-Thiazolidineacetic acid, 5-((4-(bis(2-chloroethyl)amino)phenyl)methylene)-4-oxo-2-thioxo-, compd. with 2,2'-iminobis(ethanol) (1:1)

Registry Numbers

CAS Registry Number

  • 101018-61-5

System Generated Number

  • 0101018615

Molecular Formulas

Molecular Formula

  • C16-H16-Cl2-N2-O3-S2.C4-H11-N-O2

Molecular Formula Fragments

  • C16-H16-Cl2-N2-O3-S2
  • C4-H11-N-O2
  • COMPONENT

Structure Descriptors

InChI

1S/C16H16Cl2N2O3S2.C4H11NO2/c17-5-7-19(8-6-18)12-3-1-11(2-4-12)9-13-15(23)20(10-14(21)22)16(24)25-13;6-3-1-5-2-4-7/h1-4,9H,5-8,10H2,(H,21,22);5-7H,1-4H2/b13-9+;

InChIKey

MKPXMCPFWMBOMO-KJEVSKRMSA-N

Smiles

c1cc(ccc1/C=C/2\C(=O)N(C(=S)S2)CC(=O)O)N(CCCl)CCCl.C(CO)NCCO

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 200mg/kg (200mg/kg)   Pharmaceutical Chemistry Journal Vol. 19, Pg. 544, 1985.