Ethyl2-(1-methyl-1H-benzimidazol-2-yl)-1,3-thiazole-4-carboxylate | C14H13N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9YZY
FormulaC14H13N3O2S
IUPAC InChI Key
PWHQRFFCSYXNFZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15N3O2S/c1-3-19-14(18)10-8-20-13(16-10)12-15-9-6-4-5-7-11(9)17(12)2/h4,6-7H,3,5,8H2,1-2H3
IUPAC Name
Common NameEthyl2-(1-methyl-1H-benzimidazol-2-yl)-1,3-thiazole-4-carboxylate
Canonical SMILES (Daylight)
CCOC(=O)[C]1=CSC(=[N]=1)C1=[N]=[C]2=CC=CC=C2N1C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID249672
ChemSpider ID26390910
ChEMBL ID 1652050
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 Time1 day, 6:49:13 (hh:mm:ss)

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