N-{3-[(E)-(tert-butoxyimino)methyl]-4-chlorophenyl-2-methylfuran-3-carbimidothioicacid | C17H19ClN2O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UC2
FormulaC17H19ClN2O2S
IUPAC InChI Key
PLGIIOKXCKDKEU-VXLYETTFSA-N
IUPAC InChI
InChI=1S/C17H19ClN2O2S/c1-11-14(7-8-21-11)16(23)20-13-5-6-15(18)12(9-13)10-19-22-17(2,3)4/h5-10H,1-4H3,(H,20,23)/b19-10+
IUPAC Name
N-[4-chloro-3-[(2-methylpropan-2-yl)oxyiminomethyl]phenyl]-2-methylfuran-3-carbothioamide N-[4-chloro-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]-2-methylfuran-3-carbothioamide
Common NameN-{3-[(E)-(tert-butoxyimino)methyl]-4-chlorophenyl-2-methylfuran-3-carbimidothioicacid
Canonical SMILES (Daylight)
Clc1ccc(cc1/C=N/OC(C)(C)C)NC(=S)c1ccoc1C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID13811
ChemSpider ID7832704
ChEMBL ID 99965
PDB hetId UC2
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3 days, 8:03:26 (hh:mm:ss)

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