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SummaryGeometryRelated PDB entries

A1C2O

Summary
Name:(5Z)-3-butyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
Formula:C14 H13 Cl2 N O3 S
Formal charge:0
Formula weight:346.229 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52(5Z)-3-butyl-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
OpenEye OEToolkits3.1.0.0(5~{Z})-5-[[3,5-bis(chloranyl)-4-oxidanyl-phenyl]methylidene]-3-butyl-1,3-thiazolidine-2,4-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C1S\C(=C/c2cc(Cl)c(O)c(Cl)c2)C(=O)N1CCCC
InChIInChI1.06InChI=1S/C14H13Cl2NO3S/c1-2-3-4-17-13(19)11(21-14(17)20)7-8-5-9(15)12(18)10(16)6-8/h5-7,18H,2-4H2,1H3
InChIKeyInChI1.06VRDHBRVIYKLQMB-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CCCCN1C(=O)SC(=C\c2cc(Cl)c(O)c(Cl)c2)/C1=O
SMILESCACTVS3.385CCCCN1C(=O)SC(=Cc2cc(Cl)c(O)c(Cl)c2)C1=O
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CCCCN1C(=O)/C(=C/c2cc(c(c(c2)Cl)O)Cl)/SC1=O
SMILESOpenEye OEToolkits3.1.0.0CCCCN1C(=O)C(=Cc2cc(c(c(c2)Cl)O)Cl)SC1=O

255900

PDB entries from 2026-07-01

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