C69

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Summary

Name:(2S)-2-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-1,3-thiazolidin-4-one
Formula:C17 H16 Br N O3 S
Formal charge:0
Molecular weight:394.283 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S)-2-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-1,3-thiazolidin-4-one
OpenEye OEToolkits1.7.6(2S)-2-(3-bromophenyl)-3-(2,4-dimethoxyphenyl)-1,3-thiazolidin-4-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C2N(c1c(OC)cc(OC)cc1)C(SC2)c3cccc(Br)c3
InChIInChI1.03InChI=1S/C17H16BrNO3S/c1-21-13-6-7-14(15(9-13)22-2)19-16(20)10-23-17(19)11-4-3-5-12(18)8-11/h3-9,17H,10H2,1-2H3/t17-/m0/s1
InChIKeyInChI1.03MVWNPZYLNLATCH-KRWDZBQOSA-N
SMILES_CANONICALCACTVS3.370COc1ccc(N2[C@@H](SCC2=O)c3cccc(Br)c3)c(OC)c1
SMILESCACTVS3.370COc1ccc(N2[CH](SCC2=O)c3cccc(Br)c3)c(OC)c1
SMILES_CANONICALOpenEye OEToolkits1.7.6COc1ccc(c(c1)OC)N2[C@@H](SCC2=O)c3cccc(c3)Br
SMILESOpenEye OEToolkits1.7.6COc1ccc(c(c1)OC)N2C(SCC2=O)c3cccc(c3)Br
167518
PDB entries from 2020-08-12