C17H17F3N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1MOU
FormulaC17H17F3N4O2S
IUPAC InChI Key
ZHXVSCBJIVQABK-UFFVCSGVSA-N
IUPAC InChI
InChI=1S/C17H17F3N4O2S/c18-17(19,20)13-3-1-12(2-4-13)10-21-23-15(25)9-14-11-27-16(22-14)24-5-7-26-8-6-24/h1-4,10-11H,5-9H2,(H,23,25)/b21-10+
IUPAC Name
2-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
Common Name
Canonical SMILES (Daylight)
O=C(C[C]1=CSC(=[N]=1)N1CCOCC1)N/N=C/c1ccc(cc1)C(F)(F)F
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823714
ChEMBL ID 3191824
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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) 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
Non-Bonded Interactions Bonds Rule Based:

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Data

Current Processing StateCompleted
Total Processing Time4 days, 11:35:45 (hh:mm:ss)

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