6-Methoxy-2,5-dimethyl-1,3-benzothiazole | C10H11NOS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WWCX
FormulaC10H11NOS
IUPAC InChI Key
UNKHGXWWQJVQEV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H12NOS/c1-6-4-8-10(5-9(6)12-3)13-7(2)11-8/h4-5,10H,1-3H3
IUPAC Name
6-methoxy-2,5-dimethyl-1,3-benzothiazole
Common Name6-Methoxy-2,5-dimethyl-1,3-benzothiazole
Canonical SMILES (Daylight)
COC1=CC2=[C](=[N]=C(S2)C)C=C1C
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID68049
ChemSpider ID102344
ChEMBL ID 1360567
Visibility Public
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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 Time10 days, 9:18:16 (hh:mm:ss)

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