N'-[(E)-(2-Hydroxyphenyl)methylene]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbohydrazide | C14H13N5O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Y391
FormulaC14H13N5O2S
IUPAC InChI Key
NKCHLYWKXIADIE-VIZOYTHASA-N
IUPAC InChI
InChI=1S/C14H13N5O2S/c1-8-12(19-14(16-8)22-9(2)18-19)13(21)17-15-7-10-5-3-4-6-11(10)20/h3-7,20H,1-2H3,(H,17,21)/b15-7+
IUPAC Name
Common NameN'-[(E)-(2-Hydroxyphenyl)methylene]-2,6-dimethylimidazo[2,1-b][1,3,4]thiadiazole-5-carbohydrazide
Canonical SMILES (Daylight)
Cc1nn2c(=[N]=[C](=C2C(=O)N/N=C/c2ccccc2O)C)s1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335691
ChemSpider ID28488411
ChEMBL ID 1980040
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 Time3 days, 10:31:05 (hh:mm:ss)

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