(2E)-3-Benzyl-2-[(2Z)-(2-furylmethylene)hydrazono]-1,3-thiazolidin-4-one | C15H13N3O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4KGH
FormulaC15H13N3O2S
IUPAC InChI Key
XLWMAUBHQBZKKR-BMRADRMJSA-N
IUPAC InChI
InChI=1S/C15H15N3O2S/c19-14-11-21-15(17-16-9-13-7-4-8-20-13)18(14)10-12-5-2-1-3-6-12/h1-8,16H,9-11H2/b17-15+
IUPAC Name
Common Name(2E)-3-Benzyl-2-[(2Z)-(2-furylmethylene)hydrazono]-1,3-thiazolidin-4-one
Canonical SMILES (Daylight)
o1cccc1CN/N=C\1/SCC(=O)N1Cc1ccccc1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID299102
ChemSpider ID58117761
ChEMBL ID 3334525
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 Time1 day, 15:07:08 (hh:mm:ss)

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