4-Ethyl-3,4-dihydro-2H-pyrido[4,3-e][1,2,4]thiadiazine1,1-dioxide | C8H11N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JKER
FormulaC8H11N3O2S
IUPAC InChI Key
IDWOGDLLWNPGCI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H12N3O2S/c1-2-11-6-10-14(12,13)8-5-9-4-3-7(8)11/h3-5,8,10H,2,6H2,1H3
IUPAC Name
4-ethyl-2,3-dihydropyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
Common Name4-Ethyl-3,4-dihydro-2H-pyrido[4,3-e][1,2,4]thiadiazine1,1-dioxide
Canonical SMILES (Daylight)
CCN1CNS(=O)(=O)C2=[CH]=[N]=CC=C12
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID72911
ChemSpider ID8784002
ChEMBL ID 99732
Visibility Public
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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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Data

Current Processing StateCompleted
Total Processing Time9:27:11 (hh:mm:ss)

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