(5Z)-5-[(2,4-Dichloro-1,3-thiazol-5-yl)methylene]-3-(2-oxo-2-phenylethyl)-1,3-thiazolidine-2,4-dione | C15H8Cl2N2O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)31RA
FormulaC15H8Cl2N2O3S2
IUPAC InChI Key
WQPHCAFODBTFJA-WDZFZDKYSA-N
IUPAC InChI
InChI=1S/C15H9Cl2N2O3S2/c16-12-10(23-14(17)18-12)6-11-13(21)19(15(22)24-11)7-9(20)8-4-2-1-3-5-8/h1-6,10H,7H2/b11-6-
IUPAC Name
(5Z)-5-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-3-(2-oxo-2-phenylethyl)-1,3-thiazolidine-2,4-dione
Common Name(5Z)-5-[(2,4-Dichloro-1,3-thiazol-5-yl)methylene]-3-(2-oxo-2-phenylethyl)-1,3-thiazolidine-2,4-dione
Canonical SMILES (Daylight)
ClC1=[N]=[C](=C(S1)/C=C/1\SC(=O)N(C1=O)CC(=O)c1ccccc1)Cl
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID203890
ChemSpider ID23284484
ChEMBL ID 390313
Visibility Public
Molecule Tags

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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 (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 Time34 days, 22:59:59 (hh:mm:ss)

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