C19H18N2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JZRF
FormulaC19H18N2O3S
IUPAC InChI Key
YCHJPGHBENWZGY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H18N2O3S/c22-18(20-12-14-4-2-1-3-5-14)15-6-8-16(9-7-15)21-19(23)17-13-25-11-10-24-17/h1-9,13H,10-12H2,(H,20,22)(H,21,23)
IUPAC Name
N-[4-(phenylmethylcarbamoyl)phenyl]-5,6-dihydro-1,4-oxathiine-2-carboxamide
Common Name
Canonical SMILES (Daylight)
O=C(C1=CSCCO1)Nc1ccc(cc1)C(=O)NCc1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727218
ChEMBL ID 1493879
Visibility Public
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1H NMR Spectrum

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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 Time2:15:45 (hh:mm:ss)

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