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6I3

Summary
Name:2-(1-methylbenzimidazol-2-yl)sulfanyl-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]ethanamide
Formula:C20 H22 N4 O4 S
Formal charge:0
Formula weight:414.478 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.72-(1-methylbenzimidazol-2-yl)sulfanyl-~{N}-[(~{E})-(2,3,4-trimethoxyphenyl)methylideneamino]ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C20H22N4O4S/c1-24-15-8-6-5-7-14(15)22-20(24)29-12-17(25)23-21-11-13-9-10-16(26-2)19(28-4)18(13)27-3/h5-11H,12H2,1-4H3,(H,23,25)/b21-11+
InChIKeyInChI1.03CKRLLWUTMXLHQI-SRZZPIQSSA-N
SMILES_CANONICALCACTVS3.385COc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2C)c(OC)c1OC
SMILESCACTVS3.385COc1ccc(C=NNC(=O)CSc2nc3ccccc3n2C)c(OC)c1OC
SMILES_CANONICALOpenEye OEToolkits2.0.7Cn1c2ccccc2nc1SCC(=O)N/N=C/c3ccc(c(c3OC)OC)OC
SMILESOpenEye OEToolkits2.0.7Cn1c2ccccc2nc1SCC(=O)NN=Cc3ccc(c(c3OC)OC)OC

227344

数据于2024-11-13公开中

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