1-Methyl-N-[(2Z)-4-methyl-3-phenyl-1,3-thiazol-2(3H)-ylidene]-1H-pyrazole-4-carboxamide | C15H14N4OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TPTD
FormulaC15H14N4OS
IUPAC InChI Key
LCYFTRCZVZGRLI-ICFOKQHNSA-N
IUPAC InChI
InChI=1S/C15H14N4OS/c1-11-10-21-15(19(11)13-6-4-3-5-7-13)17-14(20)12-8-16-18(2)9-12/h3-10H,1-2H3/b17-15-
IUPAC Name
Common Name1-Methyl-N-[(2Z)-4-methyl-3-phenyl-1,3-thiazol-2(3H)-ylidene]-1H-pyrazole-4-carboxamide
Canonical SMILES (Daylight)
Cc1n(/c(=N/C(=O)c2cnn(c2)C)/sc1)c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID332768
ChemSpider ID26628163
ChEMBL ID 1812778
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time1 day, 10:55:19 (hh:mm:ss)

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