(2E)-2-(6-Methoxy-3-methyl-1,3-benzothiazol-2(3H)-ylidene)-1-(4-pyridinyl)ethanone | C16H14N2O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DDI4
FormulaC16H14N2O2S
IUPAC InChI Key
ITILAMPBJJGSCL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H17N2O2S/c1-18-13-4-3-12(20-2)9-15(13)21-16(18)10-14(19)11-5-7-17-8-6-11/h3-5,7-9,16H,6,10H2,1-2H3
IUPAC Name
Common Name(2E)-2-(6-Methoxy-3-methyl-1,3-benzothiazol-2(3H)-ylidene)-1-(4-pyridinyl)ethanone
Canonical SMILES (Daylight)
COc1cc2c(cc1)N([C@H](S2)CC(=O)C1=CC=[N]=CC1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID337938
ChemSpider ID1607139
ChEMBL ID 2094522
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, 10:42:08 (hh:mm:ss)

ATB Pipeline Setting

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