(2Z)-2-(2,4-Dioxo-1,3-thiazolidin-5-ylidene)-N-(4-methoxyphenyl)acetamide | C12H10N2O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)E71I
FormulaC12H10N2O4S
IUPAC InChI Key
AOAIZYFOQVUVAE-TWGQIWQCSA-N
IUPAC InChI
InChI=1S/C12H10N2O4S/c1-18-8-4-2-7(3-5-8)13-10(15)6-9-11(16)14-12(17)19-9/h2-6H,1H3,(H,13,15)(H,14,16,17)/b9-6-
IUPAC Name
2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-(4-methoxyphenyl)acetamide (2Z)-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)-N-(4-methoxyphenyl)acetamide
Common Name(2Z)-2-(2,4-Dioxo-1,3-thiazolidin-5-ylidene)-N-(4-methoxyphenyl)acetamide
Canonical SMILES (Daylight)
COc1ccc(cc1)NC(=O)/C=C/1\SC(=O)NC1=O
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID148681
ChemSpider ID1175164
ChEMBL ID 1504230
Visibility Public
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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 days, 5:48:47 (hh:mm:ss)

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