2-[(4-Chlorobenzyl)sulfanyl]-5-[(E)-2-phenylvinyl]-1,3,4-oxadiazole | C17H13ClN2OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)S8G6
FormulaC17H13ClN2OS
IUPAC InChI Key
QOCQVHCUURVWIN-DHZHZOJOSA-N
IUPAC InChI
InChI=1S/C17H13ClN2OS/c18-15-9-6-14(7-10-15)12-22-17-20-19-16(21-17)11-8-13-4-2-1-3-5-13/h1-11H,12H2/b11-8+
IUPAC Name
2-[(4-chlorophenyl)methylsulfanyl]-5-[(E)-2-phenylethenyl]-1,3,4-oxadiazole 2-[(4-chlorophenyl)methylsulfanyl]-5-(2-phenylethenyl)-1,3,4-oxadiazole
Common Name2-[(4-Chlorobenzyl)sulfanyl]-5-[(E)-2-phenylvinyl]-1,3,4-oxadiazole
Canonical SMILES (Daylight)
Clc1ccc(cc1)CSc1oc(nn1)/C=C/c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320373
ChemSpider ID4745420
ChEMBL ID 1307305
Visibility Public
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Force Field Parameters

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 Time12:24:57 (hh:mm:ss)

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