2-(Phenylsulfanyl)-N-[4-(2-pyridinyl)-1,3-thiazol-2-yl]acetamide | C16H13N3OS2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)H1R1
FormulaC16H13N3OS2
IUPAC InChI Key
CRSSOQFCEHGZEY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H13N3OS2/c20-15(11-21-12-6-2-1-3-7-12)19-16-18-14(10-22-16)13-8-4-5-9-17-13/h1-10H,11H2,(H,19,20)
IUPAC Name
2-phenylsulfanyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)acetamide
Common Name2-(Phenylsulfanyl)-N-[4-(2-pyridinyl)-1,3-thiazol-2-yl]acetamide
Canonical SMILES (Daylight)
O=C(NC1=[N]=[C](=CS1)[C]1=CC=CC=[N]=1)CSc1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID337972
ChemSpider ID1823889
ChEMBL ID 2098146
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, 15:10:05 (hh:mm:ss)

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