C16H10ClF3N2OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)T29U
FormulaC16H10ClF3N2OS
IUPAC InChI Key
IZTSXBCDTPZXPE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H11ClF3N2OS/c17-11-3-1-10(2-4-11)14-9-24-15(22-14)21-12-5-7-13(8-6-12)23-16(18,19)20/h1-8,21H,9H2
IUPAC Name
4-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-amine
Common Name
Canonical SMILES (Daylight)
FC(Oc1ccc(cc1)NC1=[N]=[C](=CS1)c1ccc(cc1)Cl)(F)F
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298867
ChEMBL ID 3318378
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 23:06:12 (hh:mm:ss)

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