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A1AEE

Summary
Name:2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-[2-oxo-2-({[(2P)-2-(1H-pyrazol-1-yl)phenyl]methyl}amino)ethyl]-1,3-benzothiazol-3-ium
Synonyms:365A-087
Formula:C30 H26 N5 O S
Formal charge:1
Formula weight:504.625 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.012-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-[2-oxo-2-({[(2P)-2-(1H-pyrazol-1-yl)phenyl]methyl}amino)ethyl]-1,3-benzothiazol-3-ium
OpenEye OEToolkits2.0.72-[2-[(~{E})-(1-methylquinolin-4-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]-~{N}-[(2-pyrazol-1-ylphenyl)methyl]ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CN1C=C/C(=C\c2sc3ccccc3[n+]2CC(=O)NCc2ccccc2n2cccn2)c2ccccc21
InChIInChI1.06InChI=1S/C30H25N5OS/c1-33-18-15-22(24-10-3-5-12-26(24)33)19-30-34(27-13-6-7-14-28(27)37-30)21-29(36)31-20-23-9-2-4-11-25(23)35-17-8-16-32-35/h2-19H,20-21H2,1H3/p+1
InChIKeyInChI1.06IPCKTFJCCLGQKH-UHFFFAOYSA-O
SMILES_CANONICALCACTVS3.385CN1C=C\C(=C/c2sc3ccccc3[n+]2CC(=O)NCc4ccccc4n5cccn5)c6ccccc16
SMILESCACTVS3.385CN1C=CC(=Cc2sc3ccccc3[n+]2CC(=O)NCc4ccccc4n5cccn5)c6ccccc16
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1C=C/C(=C\c2[n+](c3ccccc3s2)CC(=O)NCc4ccccc4n5cccn5)/c6c1cccc6
SMILESOpenEye OEToolkits2.0.7CN1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCc4ccccc4n5cccn5)c6c1cccc6

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PDB entries from 2026-08-05

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