EAE

(1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one

Created:2018-03-12
Last modified:  2018-07-18

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Chemical Details

Formal Charge0
Atom Count32
Chiral Atom Count0
Bond Count33
Aromatic Bond Count6
2D diagram of EAE

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Chemical Component Summary

Name(1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one
Systematic Name (OpenEye OEToolkits)(1~{Z})-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one
FormulaC13 H15 N O2 S
Molecular Weight249.329
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CCN1C(Sc2ccc(OC)cc12)=CC(C)=O
SMILESOpenEye OEToolkits2.0.6CCN1c2cc(ccc2SC1=CC(=O)C)OC
Canonical SMILESCACTVS3.385 CCN1/C(Sc2ccc(OC)cc12)=C/C(C)=O
Canonical SMILESOpenEye OEToolkits2.0.6 CCN\1c2cc(ccc2S/C1=C\C(=O)C)OC
InChIInChI1.03 InChI=1S/C13H15NO2S/c1-4-14-11-8-10(16-3)5-6-12(11)17-13(14)7-9(2)15/h5-8H,4H2,1-3H3/b13-7-
InChIKeyInChI1.03 BGVLELSCIHASRV-QPEQYQDCSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL408982
PubChem 1893668
ChEMBL CHEMBL408982