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Substance Name: 2-(3-Cyano-4-(pyrrolidin-1-yl)-4-thioxobut-2-enylidene)-5-methoxy-2H-benzoxazole-3-propanesulphonic acid, compound with triethylamine (1:1)
RN: 28344-99-2
InChIKey: DOCWJHMHWOKDNB-DYEYYYGKSA-N

Molecular Formula

  • C20-H23-N3-O5-S2.C6-H15-N

Molecular Weight

  • 550.7412
 
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Names and Synonyms

Synonym

  • EINECS 248-981-6

Systematic Name

  • 2-(3-Cyano-4-(pyrrolidin-1-yl)-4-thioxobut-2-enylidene)-5-methoxy-2H-benzoxazole-3-propanesulphonic acid, compound with triethylamine (1:1)

Registry Numbers

CAS Registry Number

  • 28344-99-2

System Generated Number

  • 0028344992

Molecular Formulas

Molecular Formula

  • C20-H23-N3-O5-S2.C6-H15-N

Molecular Formula Fragments

  • C20-H23-N3-O5-S2
  • C6-H15-N
  • COMPONENT

Structure Descriptors

InChI

1S/C20H23N3O5S2.C6H15N/c1-27-16-6-7-18-17(13-16)23(11-4-12-30(24,25)26)19(28-18)8-5-15(14-21)20(29)22-9-2-3-10-22;1-4-7(5-2)6-3/h5-8,13H,2-4,9-12H2,1H3,(H,24,25,26);4-6H2,1-3H3/b15-5+,19-8-;

InChIKey

DOCWJHMHWOKDNB-DYEYYYGKSA-N

Smiles

CCN(CC)CC.COc1ccc2O\C(=C/C=C(\C#N)/C(=S)N3CCCC3)\N(CCCS(=O)(=O)O)c2c1