C17H16ClN3O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4MBY
FormulaC17H16ClN3O5S
IUPAC InChI Key
ATLTUNCXQUSUCA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H16ClN3O5S/c1-9(2)27(24,25)16-10(18)5-6-11(15(16)23)19-17-20-12(8-14(22)21-17)13-4-3-7-26-13/h3-9,19-20,23H,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(c(c1S(=O)(=O)C(C)C)O)NC1=[N]=[C](=O)C=C(N1)c1ccco1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755034
ChEMBL ID 3354829
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:44:20 (hh:mm:ss)

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