{(5R)-5-[(4-Methoxyphenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-ylaceticacid | C12H12N2O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)94BO
FormulaC12H12N2O5S
IUPAC InChI Key
GHPAZCHOXOMZCF-SNVBAGLBSA-N
IUPAC InChI
InChI=1S/C12H12N2O5S/c1-19-8-4-2-7(3-5-8)13-10-11(17)14(6-9(15)16)12(18)20-10/h2-5,10,13H,6H2,1H3,(H,15,16)/t10-/m1/s1
IUPAC Name
2-[(5R)-5-[(4-methoxyphenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
Common Name{(5R)-5-[(4-Methoxyphenyl)amino]-2,4-dioxo-1,3-thiazolidin-3-ylaceticacid
Canonical SMILES (Daylight)
COc1ccc(cc1)N[C@@H]1SC(=O)N(C1=O)CC(=O)O
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID211202
ChemSpider ID1432149
ChEMBL ID 1517331
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 (ωB97X/6-31G*) DFT (ωB97X/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 Time34 days, 22:59:59 (hh:mm:ss)

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