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Substance Name: Thiocillin
RN: 4414-51-1
InChIKey: PGFWSCYNZHTDEM-QMNIJXHJSA-N

Note

  • Closely related to microccin P.

Molecular Formula

  • C18-H19-Cl-N2-O4-S2.Na

Molecular Weight

  • 449.9331
 
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Names and Synonyms

Name of Substance

  • Thiocillin

Systematic Name

  • 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((3-(2-chlorophenyl)-2-(methylthio)-1-oxo-2-propenyl)amino)-3,3-dimethyl-7-oxo-, monosodium salt, (2S-(2alpha,5alpha,6beta(Z)))-

Registry Numbers

CAS Registry Number

  • 4414-51-1

System Generated Number

  • 0004414511

Molecular Formulas

Molecular Formula

  • C18-H19-Cl-N2-O4-S2.Na

Molecular Formula Fragments

  • C18-H19-Cl-N2-O4-S2
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C18H19ClN2O4S2.Na/c1-18(2)13(17(24)25)21-15(23)12(16(21)27-18)20-14(22)11(26-3)8-9-6-4-5-7-10(9)19;/h4-8,12-13,16H,1-3H3,(H,20,22)(H,24,25);/q;+1/b11-8+;/t12-,13+,16-;/m0./s1

InChIKey

PGFWSCYNZHTDEM-QMNIJXHJSA-N

Smiles

[Na+].CS\C(=C\c1ccccc1Cl)\C(=O)N[C@@H]2[C@@H]3SC(C)(C)[C@H](N3C2=O)C(=O)O