EBS

3-ETHYL-2-[(2Z)-2-(3-ETHYL-6-SULFO-1,3-BENZOTHIAZOL-2(3H)-YLIDENE)HYDRAZINO]-6-SULFO-3H-1,3-BENZOTHIAZOL-1-IUM

Created: 2003-04-03
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count0
Bond Count53
Aromatic Bond Count20
2D diagram of EBS
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Chemical Component Summary

Name3-ETHYL-2-[(2Z)-2-(3-ETHYL-6-SULFO-1,3-BENZOTHIAZOL-2(3H)-YLIDENE)HYDRAZINO]-6-SULFO-3H-1,3-BENZOTHIAZOL-1-IUM
Systematic Name (OpenEye OEToolkits)3-ethyl-2-[(3-ethyl-6-sulfo-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazole-6-sulfonic acid
FormulaC18 H18 N4 O6 S4
Molecular Weight514.619
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=S(=O)(O)c1ccc2N(C(/Sc2c1)=N\N=C4/Sc3cc(ccc3N4CC)S(=O)(=O)O)CC
SMILESCACTVS3.341CCN1C(Sc2cc(ccc12)[S](O)(=O)=O)=NN=C3Sc4cc(ccc4N3CC)[S](O)(=O)=O
SMILESOpenEye OEToolkits1.5.0CCN1c2ccc(cc2SC1=NN=C3N(c4ccc(cc4S3)S(=O)(=O)O)CC)S(=O)(=O)O
Canonical SMILESCACTVS3.341 CCN1\C(Sc2cc(ccc12)[S](O)(=O)=O)=N/N=C/3Sc4cc(ccc4N/3CC)[S](O)(=O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 CCN1c2ccc(cc2SC1=NN=C3N(c4ccc(cc4S3)S(=O)(=O)O)CC)S(=O)(=O)O
InChIInChI1.03 InChI=1S/C18H18N4O6S4/c1-3-21-13-7-5-11(31(23,24)25)9-15(13)29-17(21)19-20-18-22(4-2)14-8-6-12(32(26,27)28)10-16(14)30-18/h5-10H,3-4H2,1-2H3,(H,23,24,25)(H,26,27,28)/b19-17-,20-18+
InChIKeyInChI1.03 ZTOJFFHGPLIVKC-YAFCTCPESA-N

Related Resource References

Resource NameReference
PubChem 5464076