C16H20N2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UMCH
FormulaC16H20N2O3S
IUPAC InChI Key
NMAKUYZNRCWINC-MLGOLLRUSA-N
IUPAC InChI
InChI=1S/C16H20N2O3S/c1-16-8-7-14(19)18(16)12(10-22-16)15(20)17-9-11-5-3-4-6-13(11)21-2/h3-6,12H,7-10H2,1-2H3,(H,17,20)/t12-,16-/m1/s1
IUPAC Name
(3S,7aR)-N-[(2-methoxyphenyl)methyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
Common Name
Canonical SMILES (Daylight)
COc1ccccc1CNC(=O)[C@H]1CS[C@]2(N1C(=O)CC2)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575514
ChEMBL ID 1375850
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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Current Processing StateCompleted
Total Processing Time3:13:38 (hh:mm:ss)

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