C20H13Cl3N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LF9G
FormulaC20H13Cl3N4O2S
IUPAC InChI Key
SKPZHUYUYHUEPT-SXGWCWSVSA-N
IUPAC InChI
InChI=1S/C20H13Cl3N4O2S/c21-12-5-6-14(23)15(10-12)24-18(28)8-7-17-25-26-20-27(17)19(29)16(30-20)9-11-3-1-2-4-13(11)22/h1-6,9-10H,7-8H2,(H,24,28)/b16-9-
IUPAC Name
3-[6-[(2-chlorophenyl)methylidene]-5-oxo-[1,3]thiazolo[3,2-d][1,2,4]triazol-3-yl]-N-(2,5-dichlorophenyl)propanamide 3-[(6Z)-6-[(2-chlorophenyl)methylidene]-5-oxo-[1,3]thiazolo[3,2-d][1,2,4]triazol-3-yl]-N-(2,5-dichlorophenyl)propanamide
Common Name
Canonical SMILES (Daylight)
O=C(Nc1cc(Cl)ccc1Cl)CCc1nnc2n1c(=O)/c(=C/c1ccccc1Cl)/s2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741584
ChEMBL ID 1976944
Visibility Public
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NMR Parameters

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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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Current Processing StateCompleted
Total Processing Time2:57:56 (hh:mm:ss)

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