3-(4-Ethoxy-benzyl)-3H-benzothiazol-2-one | C16H15NO2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QQ2R
FormulaC16H15NO2S
IUPAC InChI Key
WYARCHRXYWNBGK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H15NO2S/c1-2-19-13-9-7-12(8-10-13)11-17-14-5-3-4-6-15(14)20-16(17)18/h3-10H,2,11H2,1H3
IUPAC Name
3-[(4-ethoxyphenyl)methyl]-1,3-benzothiazol-2-one
Common Name3-(4-Ethoxy-benzyl)-3H-benzothiazol-2-one
Canonical SMILES (Daylight)
CCOc1ccc(cc1)Cn1c2c(sc1=O)cccc2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323620
ChemSpider ID932285
ChEMBL ID 1414280
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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, 7:38:16 (hh:mm:ss)

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Calculated Solvation Free Energy

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