C18H19ClN2O2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BQI0
FormulaC18H19ClN2O2S2
IUPAC InChI Key
MCYNEFYITFNDKG-QINSGFPZSA-N
IUPAC InChI
InChI=1S/C18H19ClN2O2S2/c19-14-7-2-1-6-13(14)12-15-17(23)21(18(24)25-15)11-5-8-16(22)20-9-3-4-10-20/h1-2,6-7,12H,3-5,8-11H2/b15-12-
IUPAC Name
(5Z)-5-[(2-chlorophenyl)methylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one 5-[(2-chlorophenyl)methylidene]-3-(4-oxo-4-pyrrolidin-1-ylbutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Common Name
Canonical SMILES (Daylight)
S=C1S/C(=C\c2ccccc2Cl)/C(=O)N1CCCC(=O)N1CCCC1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805183
ChEMBL ID 1594765
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time5:02:07 (hh:mm:ss)

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