N-[4-(Chloromethyl)-1,3-thiazol-2-yl]-N-(2-ethylphenyl)acetamide | C14H15ClN2OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FVGV
FormulaC14H15ClN2OS
IUPAC InChI Key
OZZKBSOCOJYJBB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H16ClN2OS/c1-3-11-6-4-5-7-13(11)17(10(2)18)14-16-12(8-15)9-19-14/h4-7H,3,8-9H2,1-2H3
IUPAC Name
Common NameN-[4-(Chloromethyl)-1,3-thiazol-2-yl]-N-(2-ethylphenyl)acetamide
Canonical SMILES (Daylight)
C(Cl)C1=[N]=C(SC1)N(c1ccccc1CC)C(=O)C
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID282158
ChemSpider ID2640528
ChEMBL ID 1430575
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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