C21H15N3OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VHEI
FormulaC21H15N3OS
IUPAC InChI Key
TWDDLWLECWRWMF-LFIBNONCSA-N
IUPAC InChI
InChI=1S/C21H15N3OS/c1-13-12-24-18(11-16-15-9-5-6-10-17(15)22-20(16)25)19(23-21(24)26-13)14-7-3-2-4-8-14/h2-12H,1H3,(H,22,25)/b16-11+
IUPAC Name
(3E)-3-[(2-methyl-6-phenylimidazo[2,3-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
Common Name
Canonical SMILES (Daylight)
Cc1cn2c(=[N]=[C](=C2/C=C\2/C(=O)Nc3c2cccc3)c2ccccc2)s1
Number of atoms41
Net Charge0
Forcefieldmultiple
Molecule ID1273207
ChEMBL ID 1983639
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 Time2:24:22 (hh:mm:ss)

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