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A1AED

Summary
Name:3-[2-(benzylamino)-2-oxoethyl]-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium
Synonyms:365A-084
Formula:C27 H24 N3 O S
Formal charge:1
Formula weight:438.564 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-[2-(benzylamino)-2-oxoethyl]-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium
OpenEye OEToolkits2.0.72-[2-[(~{E})-(1-methylquinolin-4-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]-~{N}-(phenylmethyl)ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CN1C=C/C(=C\c2sc3ccccc3[n+]2CC(=O)NCc2ccccc2)c2ccccc21
InChIInChI1.06InChI=1S/C27H23N3OS/c1-29-16-15-21(22-11-5-6-12-23(22)29)17-27-30(24-13-7-8-14-25(24)32-27)19-26(31)28-18-20-9-3-2-4-10-20/h2-17H,18-19H2,1H3/p+1
InChIKeyInChI1.06ODRPVHJDFXJROA-UHFFFAOYSA-O
SMILES_CANONICALCACTVS3.385CN1C=C\C(=C/c2sc3ccccc3[n+]2CC(=O)NCc4ccccc4)c5ccccc15
SMILESCACTVS3.385CN1C=CC(=Cc2sc3ccccc3[n+]2CC(=O)NCc4ccccc4)c5ccccc15
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1C=C/C(=C\c2[n+](c3ccccc3s2)CC(=O)NCc4ccccc4)/c5c1cccc5
SMILESOpenEye OEToolkits2.0.7CN1C=CC(=Cc2[n+](c3ccccc3s2)CC(=O)NCc4ccccc4)c5c1cccc5

251801

PDB entries from 2026-04-08

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