3-(2,4-Dichlorophenyl)-2-(1H-indol-3-yl)-1,3-thiazolidin-4-one | C17H12Cl2N2OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ALQH
FormulaC17H12Cl2N2OS
IUPAC InChI Key
ZVOOSKBMTOEWQD-QGZVFWFLSA-N
IUPAC InChI
InChI=1S/C17H12Cl2N2OS/c18-10-5-6-15(13(19)7-10)21-16(22)9-23-17(21)12-8-20-14-4-2-1-3-11(12)14/h1-8,17,20H,9H2/t17-/m1/s1
IUPAC Name
Common Name3-(2,4-Dichlorophenyl)-2-(1H-indol-3-yl)-1,3-thiazolidin-4-one
Canonical SMILES (Daylight)
Clc1ccc(c(c1)Cl)N1C(=O)CS[C@@H]1c1c[nH]c2c1cccc2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335653
ChemSpider ID333162
ChEMBL ID 1979154
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3 days, 18:58:40 (hh:mm:ss)

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