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NNC

Summary
Name:O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-chlorophenyl)thiocarbamate
Formula:C17 H13 Cl N2 O3 S
Formal charge:0
Formula weight:360.815 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs10.04O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-chlorophenyl)thiocarbamate
OpenEye OEToolkits1.5.0O-[2-(1,3-dioxoisoindol-2-yl)ethyl] [(4-chlorophenyl)amino]methanethioate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Clc1ccc(cc1)NC(=S)OCCN3C(=O)c2ccccc2C3=O
SMILES_CANONICALCACTVS3.341Clc1ccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)cc1
SMILESCACTVS3.341Clc1ccc(NC(=S)OCCN2C(=O)c3ccccc3C2=O)cc1
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc2c(c1)C(=O)N(C2=O)CCOC(=S)Nc3ccc(cc3)Cl
SMILESOpenEye OEToolkits1.5.0c1ccc2c(c1)C(=O)N(C2=O)CCOC(=S)Nc3ccc(cc3)Cl
InChIInChI1.03InChI=1S/C17H13ClN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)
InChIKeyInChI1.03BWRRXOIACQYNEK-UHFFFAOYSA-N

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PDB entries from 2024-08-07

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