C19H20N2O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MELF
FormulaC19H20N2O2S
IUPAC InChI Key
IXVNIDYIPVJJDH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H20N2O2S/c1-13-9-14(2)11-15(10-13)20-18(22)7-8-21-16-5-3-4-6-17(16)24-12-19(21)23/h3-6,9-11H,7-8,12H2,1-2H3,(H,20,22)
IUPAC Name
N-(3,5-dimethylphenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
Common Name
Canonical SMILES (Daylight)
O=C(Nc1cc(C)cc(c1)C)CCN1C(=O)CSc2c1cccc2
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805129
ChEMBL ID 1593359
Visibility Public
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1H NMR Spectrum

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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 Time3:18:00 (hh:mm:ss)

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