(4R)-5-Methyl-4-[(Z)-(5-oxo-2-thioxo-4-imidazolidinylidene)methyl]-2-phenyl-2,4-dihydro-3H-pyrazol-3-one | C14H12N4O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)B1SI
FormulaC14H12N4O2S
IUPAC InChI Key
UFKNVXBWMBITCM-PAKSIRSJSA-N
IUPAC InChI
InChI=1S/C14H12N4O2S/c1-8-10(7-11-12(19)16-14(21)15-11)13(20)18(17-8)9-5-3-2-4-6-9/h2-7,10H,1H3,(H2,15,16,19,21)/b11-7-/t10-/m1/s1
IUPAC Name
(4R)-5-methyl-4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-phenyl-4H-pyrazol-3-one
Common Name(4R)-5-Methyl-4-[(Z)-(5-oxo-2-thioxo-4-imidazolidinylidene)methyl]-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
Canonical SMILES (Daylight)
S=C1NC(=O)/C(=C/[C@@H]2C(=NN(C2=O)c2ccccc2)C)/N1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID247977
ChemSpider ID5800705
ChEMBL ID 1571625
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking 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) >500 500 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:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 17:16:23 (hh:mm:ss)

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