C19H16BrNO5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)32X4
FormulaC19H16BrNO5S
IUPAC InChI Key
MQNCXPOMDAPQOF-SXGWCWSVSA-N
IUPAC InChI
InChI=1S/C19H16BrNO5S/c1-3-25-17(22)10-21-18(23)16(27-19(21)24)9-12-5-7-15(26-12)13-6-4-11(2)8-14(13)20/h4-9H,3,10H2,1-2H3/b16-9-
IUPAC Name
ethyl 2-[5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate ethyl 2-[(5Z)-5-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
Common Name
Canonical SMILES (Daylight)
CCOC(=O)CN1C(=O)S/C(=C\c2ccc(o2)c2ccc(cc2Br)C)/C1=O
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713541
ChEMBL ID 583892
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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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 Time2:58:10 (hh:mm:ss)

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