(3aR,4R)-4-Phenyl-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzothiazin-1-one | C17H15NOS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NW3V
FormulaC17H15NOS
IUPAC InChI Key
AINFAFQBIKAVTG-RHSMWYFYSA-N
IUPAC InChI
InChI=1S/C17H15NOS/c19-16-11-10-14-17(12-6-2-1-3-7-12)20-15-9-5-4-8-13(15)18(14)16/h1-9,14,17H,10-11H2/t14-,17-/m1/s1
IUPAC Name
(3aR,4R)-4-phenyl-2,3,3a,4-tetrahydropyrrolo[5,1-c][1,4]benzothiazin-1-one
Common Name(3aR,4R)-4-Phenyl-2,3,3a,4-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzothiazin-1-one
Canonical SMILES (Daylight)
C1C[C@H]2N(C1=O)c1ccccc1S[C@@H]2c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID304156
ChemSpider ID8906868
ChEMBL ID 21906
Visibility Public
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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 Time1 day, 15:53:12 (hh:mm:ss)

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