N-(2-Methylphenyl)-2-(2-oxo-1,3-benzothiazol-3(2H)-yl)acetamide | C16H14N2O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)P2XZ
FormulaC16H14N2O2S
IUPAC InChI Key
QCIZVEVRDJBWFW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H14N2O2S/c1-11-6-2-3-7-12(11)17-15(19)10-18-13-8-4-5-9-14(13)21-16(18)20/h2-9H,10H2,1H3,(H,17,19)
IUPAC Name
N-(2-methylphenyl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
Common NameN-(2-Methylphenyl)-2-(2-oxo-1,3-benzothiazol-3(2H)-yl)acetamide
Canonical SMILES (Daylight)
Cc1ccccc1NC(=O)Cn1c(=O)sc2c1cccc2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320177
ChemSpider ID615760
ChEMBL ID 1300646
Visibility Public
Molecule Tags

Force Field Parameters

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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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 Time11:44:29 (hh:mm:ss)

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Calculated Solvation Free Energy

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