4-{[(5Z)-5-(2-Furylmethylene)-2,4-dioxo-1,3-thiazolidin-3-yl]methylbenzoicacid | C16H10NO5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3TDV
FormulaC16H10NO5S
IUPAC InChI Key
UCLOEXVBYLNOPY-JYRVWZFOSA-N
IUPAC InChI
InChI=1S/C16H11NO5S/c18-14-13(8-12-2-1-7-22-12)23-16(21)17(14)9-10-3-5-11(6-4-10)15(19)20/h1-8H,9H2,(H,19,20)/b13-8-
IUPAC Name
Common Name4-{[(5Z)-5-(2-Furylmethylene)-2,4-dioxo-1,3-thiazolidin-3-yl]methylbenzoicacid
Canonical SMILES (Daylight)
O=C(O)c1ccc(cc1)CN1C(=O)/C(=C/c2ccco2)/SC1=O
Number of atoms33
Net Charge-1
Forcefieldmultiple
Molecule ID294093
ChemSpider ID31123673
ChEMBL ID 2236304
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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
Non-Bonded Interactions Bonds Rule Based:

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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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