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S-(2-{[(4R)-1,3-thiazolidin-4-ylcarbonyl]amino}ethyl) ethanethioate trifluoroacetate structure
S-(2-{[(4R)-1,3-thiazolidin-4-ylcarbonyl]amino}ethyl) ethanethioate trifluoroacetate structure

S-(2-{[(4R)-1,3-thiazolidin-4-ylcarbonyl]amino}ethyl) ethanethioate trifluoroacetate

Iupac Name:ethyl 3-[2-(tert-butylamino)-1-[(4-chlorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
CAS No.:1364488-67-4
Molecular Weight:504.408
1. Names and Identifiers
1.1 Name
S-(2-{[(4R)-1,3-thiazolidin-4-ylcarbonyl]amino}ethyl) ethanethioate trifluoroacetate
1.2 Synonyms

2,2,2-trifluoroacetic acid AC1MIME0 DTXSID60163741 ethanethioic acid, s-(2-((4-thiazolidinylcarbonyl)amino)ethyl) ester, (r)-, mono(trifluoroacetate) n-(thiazolidine-4 carboxylic acid)-s-acetylcysteamine trifluoroacetate S-[2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl] ethanethioate

1.3 CAS No.
1364488-67-4
1.4 CID
56943013
1.5 Molecular Formula
C16H24F6N4O6S4 (isomer)
1.6 Inchi
InChI=1S/C25H27Cl2N3O4/c1-5-34-24(33)21-20(18-11-10-17(27)12-19(18)28-21)22(23(32)29-25(2,3)4)30(14-31)13-15-6-8-16(26)9-7-15/h6-12,14,22,28H,5,13H2,1-4H3,(H,29,32)
1.7 InChkey
OTUBDDRFPQLPKD-UHFFFAOYSA-N
1.8 Canonical Smiles
CCOC(=O)C1=C(C2=C(N1)C=C(C=C2)Cl)C(C(=O)NC(C)(C)C)N(CC3=CC=C(C=C3)Cl)C=O
2. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

3. Computational chemical data
  • Molecular Weight:504.408g/mol
  • Molecular Formula:C16H24F6N4O6S4
  • Compound Is Canonicalized:True
  • Exact Mass:503.138
  • Monoisotopic Mass:503.138
  • Complexity:723
  • Rotatable Bond Count:9
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:91.5A^2
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7OAAGAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgIQAAAADKrhniYyyPPJlACo AyXy3ASCgCAnByAImSG4btgKZvLB97mXMQhk1gHY6Qe83+OehAAAAAICAAAIAAAABAQAAAAAAAAA AA==
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CAS 1364488-67-4, YH239-EE, C25H27Cl2N3O4
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