N-(4,5-Dihydro-1,3-thiazol-2-yl)-3-ethoxybenzamide | C12H14N2O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MWWP
FormulaC12H14N2O2S
IUPAC InChI Key
WYJUCJCAPWVUGY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H14N2O2S/c1-2-16-10-5-3-4-9(8-10)11(15)14-12-13-6-7-17-12/h3-5,8H,2,6-7H2,1H3,(H,13,14,15)
IUPAC Name
N-(4,5-dihydro-1,3-thiazol-2-yl)-3-ethoxybenzamide
Common NameN-(4,5-Dihydro-1,3-thiazol-2-yl)-3-ethoxybenzamide
Canonical SMILES (Daylight)
CCOc1cccc(c1)C(=O)NC1=NCCS1
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID184255
ChemSpider ID806572
ChEMBL ID 1310006
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time32 days, 11:07:07 (hh:mm:ss)

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