C18H13N3O3S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4F4U
FormulaC18H13N3O3S3
IUPAC InChI Key
RQUMDVFMFJHSOT-DHDCSXOGSA-N
IUPAC InChI
InChI=1S/C18H13N3O3S3/c1-24-13-8-10(6-7-12(13)22)9-15-16(23)21(18(25)27-15)20-17-19-11-4-2-3-5-14(11)26-17/h2-9,20,22H,1H3/b15-9-
IUPAC Name
(5Z)-3-(1,3-benzothiazol-2-ylamino)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Common Name
Canonical SMILES (Daylight)
COc1cc(ccc1O)/C=C/1\SC(=S)N(C1=O)NC1=[N]=[C]2=CC=CC=C2S1
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1182206
ChEMBL ID 1276781
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 Time6:02:25 (hh:mm:ss)

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