3-Fluoro-N-{5-[4-(methylsulfanyl)phenyl]-1,3,4-oxadiazol-2-ylbenzamide | C16H12FN3O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)9Y9Z
FormulaC16H12FN3O2S
IUPAC InChI Key
DWGVGVFMKIYKSD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H12FN3O2S/c1-23-13-7-5-10(6-8-13)15-19-20-16(22-15)18-14(21)11-3-2-4-12(17)9-11/h2-9H,1H3,(H,18,20,21)
IUPAC Name
3-fluoro-N-[5-(4-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
Common Name3-Fluoro-N-{5-[4-(methylsulfanyl)phenyl]-1,3,4-oxadiazol-2-ylbenzamide
Canonical SMILES (Daylight)
CSc1ccc(cc1)c1nnc(o1)NC(=O)c1cccc(c1)F
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID337992
ChemSpider ID5894821
ChEMBL ID 2098453
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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 13:12:21 (hh:mm:ss)

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