N-[(2Z)-3-(4-Chlorophenyl)-4-methyl-1,3-thiazol-2(3H)-ylidene]-1-methyl-1H-pyrazole-4-carboxamide | C15H13ClN4OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)EL2G
FormulaC15H13ClN4OS
IUPAC InChI Key
XYLKYTJIBHSMOM-SDXDJHTJSA-N
IUPAC InChI
InChI=1S/C15H13ClN4OS/c1-10-9-22-15(18-14(21)11-7-17-19(2)8-11)20(10)13-5-3-12(16)4-6-13/h3-9H,1-2H3/b18-15-
IUPAC Name
Common NameN-[(2Z)-3-(4-Chlorophenyl)-4-methyl-1,3-thiazol-2(3H)-ylidene]-1-methyl-1H-pyrazole-4-carboxamide
Canonical SMILES (Daylight)
Cc1n(/c(=N/C(=O)c2cnn(c2)C)/sc1)c1ccc(cc1)Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID332767
ChemSpider ID26629579
ChEMBL ID 1812777
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 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
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 2:05:06 (hh:mm:ss)

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