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0RR

Summary
Name:3-{(5Z)-5-[5-chloro-1-(2,6-dichlorobenzyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}propanoic acid
Formula:C21 H13 Cl3 N2 O4 S2
Formal charge:0
Formula weight:527.828 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-{(5Z)-5-[5-chloro-1-(2,6-dichlorobenzyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}propanoic acid
OpenEye OEToolkits1.7.63-[(5Z)-5-[1-[[2,6-bis(chloranyl)phenyl]methyl]-5-chloranyl-2-oxidanylidene-indol-3-ylidene]-4-oxidanylidene-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01S=C1S/C(C(=O)N1CCC(=O)O)=C3/c2cc(Cl)ccc2N(C3=O)Cc4c(Cl)cccc4Cl
InChIInChI1.03InChI=1S/C21H13Cl3N2O4S2/c22-10-4-5-15-11(8-10)17(18-20(30)25(21(31)32-18)7-6-16(27)28)19(29)26(15)9-12-13(23)2-1-3-14(12)24/h1-5,8H,6-7,9H2,(H,27,28)/b18-17-
InChIKeyInChI1.03YESAJFJEXWEXAO-ZCXUNETKSA-N
SMILES_CANONICALCACTVS3.370OC(=O)CCN1C(=S)SC(\C1=O)=C2/C(=O)N(Cc3c(Cl)cccc3Cl)c4ccc(Cl)cc24
SMILESCACTVS3.370OC(=O)CCN1C(=S)SC(C1=O)=C2C(=O)N(Cc3c(Cl)cccc3Cl)c4ccc(Cl)cc24
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(c(c(c1)Cl)CN2c3ccc(cc3/C(=C/4\C(=O)N(C(=S)S4)CCC(=O)O)/C2=O)Cl)Cl
SMILESOpenEye OEToolkits1.7.6c1cc(c(c(c1)Cl)CN2c3ccc(cc3C(=C4C(=O)N(C(=S)S4)CCC(=O)O)C2=O)Cl)Cl

218853

PDB entries from 2024-04-24

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