C20H19N3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5O5M
FormulaC20H19N3O3S
IUPAC InChI Key
OBPKUPXQKMUNHH-LGMDPLHJSA-N
IUPAC InChI
InChI=1S/C20H19N3O3S/c24-19-17(27-20(25)22-19)13-14-4-6-15(7-5-14)26-16-8-11-23(12-9-16)18-3-1-2-10-21-18/h1-7,10,13,16H,8-9,11-12H2,(H,22,24,25)/b17-13-
IUPAC Name
(5Z)-5-[[4-(1-pyridin-2-ylpiperidin-4-yl)oxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
Common Name
Canonical SMILES (Daylight)
O=C1NC(=O)/C(=C/c2ccc(cc2)O[C@@H]2CCN(CC2)[C]2=CC=CC=[N]=2)/S1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1907842
ChEMBL ID 87387
Visibility Public
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Format

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time7:32:01 (hh:mm:ss)

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