QW4

?

Summary

Name:2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-(2-oxopropyl)-1,3-benzothiazol-3-ium
Formula:C21 H19 N2 O S
Formal charge:1
Molecular weight:347.453 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-(2-oxopropyl)-1,3-benzothiazol-3-ium
OpenEye OEToolkits2.0.71-[2-[(~{E})-(1-methylquinolin-4-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propan-2-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C=3N(C)c4ccccc4\C(=C\c1[n+](CC(C)=O)c2c(s1)cccc2)C=3
InChIInChI1.03InChI=1S/C21H19N2OS/c1-15(24)14-23-19-9-5-6-10-20(19)25-21(23)13-16-11-12-22(2)18-8-4-3-7-17(16)18/h3-13H,14H2,1-2H3/q+1
InChIKeyInChI1.03MNJLWFGXGDINRC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN1C=C\C(=C/c2sc3ccccc3[n+]2CC(C)=O)c4ccccc14
SMILESCACTVS3.385CN1C=CC(=Cc2sc3ccccc3[n+]2CC(C)=O)c4ccccc14
SMILES_CANONICALOpenEye OEToolkits2.0.7CC(=O)C[n+]1c2ccccc2sc1/C=C/3\C=CN(c4c3cccc4)C
SMILESOpenEye OEToolkits2.0.7CC(=O)C[n+]1c2ccccc2sc1C=C3C=CN(c4c3cccc4)C