C19H16F2N3OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AY49
FormulaC19H16F2N3OS
IUPAC InChI Key
RBKGAWOKNDTTNW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H17F2N3OS/c1-12-4-3-5-17(13(12)2)24-9-8-22-19(24)26-11-18(25)23-16-7-6-14(20)10-15(16)21/h3-10H,11H2,1-2H3,(H,23,25)
IUPAC Name
N-(2,4-difluorophenyl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccc(cc1F)F)CSc1nccn1c1cccc(c1C)C
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1734353
ChEMBL ID 1703554
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time3:29:25 (hh:mm:ss)

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