N-(4-Chlorophenyl)-2-[(2R)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide | C16H13ClN2O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EHNJ
FormulaC16H13ClN2O2S
IUPAC InChI Key
IYIITGYYTBUPTI-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C16H13ClN2O2S/c17-10-5-7-11(8-6-10)18-15(20)9-14-16(21)19-12-3-1-2-4-13(12)22-14/h1-8,14H,9H2,(H,18,20)(H,19,21)/t14-/m1/s1
IUPAC Name
N-(4-chlorophenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
Common NameN-(4-Chlorophenyl)-2-[(2R)-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetamide
Canonical SMILES (Daylight)
O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1ccc(cc1)Cl
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335577
ChemSpider ID1175443
ChEMBL ID 1977312
Visibility Public
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Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time1 day, 14:40:27 (hh:mm:ss)

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