(5Z)-5-[(2-Phenyl-1H-indol-3-yl)methylene]-2-thioxo-1,3-thiazolidin-4-one | C18H12N2OS2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XTD4
FormulaC18H12N2OS2
IUPAC InChI Key
HGGBOQNUNSXPOZ-GDNBJRDFSA-N
IUPAC InChI
InChI=1S/C18H12N2OS2/c21-17-15(23-18(22)20-17)10-13-12-8-4-5-9-14(12)19-16(13)11-6-2-1-3-7-11/h1-10,19H,(H,20,21,22)/b15-10-
IUPAC Name
(5Z)-5-[(2-phenyl-1H-indol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one 5-[(2-phenyl-1H-indol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Common Name(5Z)-5-[(2-Phenyl-1H-indol-3-yl)methylene]-2-thioxo-1,3-thiazolidin-4-one
Canonical SMILES (Daylight)
S=C1NC(=O)/C(=C/c2c([nH]c3c2cccc3)c2ccccc2)/S1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320254
ChemSpider ID4683883
ChEMBL ID 1303508
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time14:49:57 (hh:mm:ss)

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