N'-[(E)-(4-Methoxyphenyl)methylene]-2,4-dimethyl-1,3-thiazole-5-carbohydrazide | C14H15N3O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JJ8C
FormulaC14H15N3O2S
IUPAC InChI Key
GFMOWRKGOXSSSO-OVCLIPMQSA-N
IUPAC InChI
InChI=1S/C14H15N3O2S/c1-9-13(20-10(2)16-9)14(18)17-15-8-11-4-6-12(19-3)7-5-11/h4-8H,1-3H3,(H,17,18)/b15-8+
IUPAC Name
N-[(4-methoxyphenyl)methylideneamino]-2,4-dimethyl-1,3-thiazole-5-carboxamide
Common NameN'-[(E)-(4-Methoxyphenyl)methylene]-2,4-dimethyl-1,3-thiazole-5-carbohydrazide
Canonical SMILES (Daylight)
COc1ccc(cc1)/C=N/NC(=O)C1=[C](=[N]=C(S1)C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335324
ChemSpider ID5282155
ChEMBL ID 1970195
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:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 13:25:58 (hh:mm:ss)

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