(5E)-5-[(Dimethylamino)methylene]-3-(4-methylphenyl)-1,3-thiazolidin-4-one1,1-dioxide | C13H16N2O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UMF7
FormulaC13H16N2O3S
IUPAC InChI Key
BSQIADCBLJDKBB-XYOKQWHBSA-N
IUPAC InChI
InChI=1S/C13H16N2O3S/c1-10-4-6-11(7-5-10)15-9-19(17,18)12(13(15)16)8-14(2)3/h4-8H,9H2,1-3H3/b12-8+
IUPAC Name
(5E)-5-(dimethylaminomethylidene)-3-(4-methylphenyl)-1,1-dioxo-1,3-thiazolidin-4-one 5-(dimethylaminomethylidene)-3-(4-methylphenyl)-1,1-dioxo-1,3-thiazolidin-4-one
Common Name(5E)-5-[(Dimethylamino)methylene]-3-(4-methylphenyl)-1,3-thiazolidin-4-one1,1-dioxide
Canonical SMILES (Daylight)
CN(/C=C\1/S(=O)(=O)CN(C1=O)c1ccc(cc1)C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326298
ChemSpider ID4603707
ChEMBL ID 1492702
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 13:48:08 (hh:mm:ss)

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