C19H14Cl2F3N3OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6UFJ
FormulaC19H14Cl2F3N3OS
IUPAC InChI Key
AXLKTPPTDJFEHY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H14Cl2F3N3OS/c20-14-4-2-1-3-12(14)10-27-8-7-25-18(27)29-11-17(28)26-16-9-13(19(22,23)24)5-6-15(16)21/h1-9H,10-11H2,(H,26,28)
IUPAC Name
2-[1-[(2-chlorophenyl)methyl]imidazol-2-yl]sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]acetamide
Common Name
Canonical SMILES (Daylight)
O=C(Nc1cc(ccc1Cl)C(F)(F)F)CSC1=[N]=[CH]=CN1Cc1ccccc1Cl
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713916
ChEMBL ID 605622
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 Time2:33:06 (hh:mm:ss)

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