C19H17FN2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TE0E
FormulaC19H17FN2O3S
IUPAC InChI Key
FBVBYZCGOBUBIK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H17FN2O3S/c1-24-13-7-8-14(17(10-13)25-2)16-11-26-19(21-16)22-18(23)9-12-5-3-4-6-15(12)20/h3-8,10-11H,9H2,1-2H3,(H,22,23)
IUPAC Name
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(2-fluorophenyl)acetamide
Common Name
Canonical SMILES (Daylight)
COc1cc(OC)ccc1[C]1=CSC(=[N]=1)NC(=O)Cc1ccccc1F
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734371
ChEMBL ID 1703928
Visibility Public
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1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:50:06 (hh:mm:ss)

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