C20H19N3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HJUK
FormulaC20H19N3O3S
IUPAC InChI Key
GRLCJTHTWOJWJS-YSKWHIJTSA-N
IUPAC InChI
InChI=1S/C20H19N3O3S/c24-19-17(27-20(25)22-19)12-14-6-8-16(9-7-14)26-13-15-4-3-11-23(15)18-5-1-2-10-21-18/h1-2,5-10,12,15H,3-4,11,13H2,(H,22,24,25)/b17-12+/t15-/m0/s1
IUPAC Name
(5E)-5-[[4-[[(2S)-1-pyridin-2-ylpyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
Common Name
Canonical SMILES (Daylight)
O=C1NC(=O)/C(=C\c2ccc(cc2)OC[C@@H]2CCCN2[C]2=CC=CC=[N]=2)/S1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1907852
ChEMBL ID 83290
Visibility Public
Molecule Tags

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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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Data

Current Processing StateCompleted
Total Processing Time5:38:00 (hh:mm:ss)

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