6-{2-[4-Fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl-1,3-benzoxazol-2(3H)-one | C17H8F4N2O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9SJ4
FormulaC17H8F4N2O2S
IUPAC InChI Key
WKTLTOKNHVEIFH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H9F4N2O2S/c18-11-3-1-9(5-10(11)17(19,20)21)15-22-13(7-26-15)8-2-4-12-14(6-8)25-16(24)23-12/h1-6H,7H2,(H,23,24)
IUPAC Name
Common Name6-{2-[4-Fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl-1,3-benzoxazol-2(3H)-one
Canonical SMILES (Daylight)
Fc1ccc(cc1C(F)(F)F)C1=[N]=[C](=CS1)c1ccc2c(c1)oc(=O)[nH]2
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298804
ChemSpider ID58108568
ChEMBL ID 3314465
Visibility Public
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1H NMR Spectrum

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Processing Information

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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 days, 21:46:10 (hh:mm:ss)

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