N-(2-Methyl-1,3-benzothiazol-6-yl)acetamide | C10H10N2OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)M81Z
FormulaC10H10N2OS
IUPAC InChI Key
FGDDCZJOGKBKJR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H11N2OS/c1-6(13)11-8-3-4-9-10(5-8)14-7(2)12-9/h3-5,8H,1-2H3,(H,11,13)
IUPAC Name
N-(2-Methyl-1,3-benzothiazol-6-yl)acetamide
Common NameN-(2-Methyl-1,3-benzothiazol-6-yl)acetamide
Canonical SMILES (Daylight)
CC(=O)NC1=CC=[C]2=[N]=C(SC2=C1)C
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID67374
ChemSpider ID518517
ChEMBL ID 578106
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 Time9 days, 12:27:47 (hh:mm:ss)

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