4-(methylthio)phenyl2,1,3-benzothiadiazole-4-sulfonate | C13H10N2O3S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GH05
FormulaC13H10N2O3S3
IUPAC InChI Key
TWNFMFSVBULSRW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H12N2O3S3/c1-19-10-7-5-9(6-8-10)18-21(16,17)12-4-2-3-11-13(12)15-20-14-11/h2-8,16-17H,1H3
IUPAC Name
(4-methylsulfanylphenyl) 2,1,3-benzothiadiazole-7-sulfonate
Common Name4-(methylthio)phenyl2,1,3-benzothiadiazole-4-sulfonate
Canonical SMILES (Daylight)
CSc1ccc(cc1)OS(=O)(=O)c1cccc2c1nsn2
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID180717
ChemSpider ID510282
ChEMBL ID 243162
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 Time17 days, 19:45:25 (hh:mm:ss)

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