N-[(2Z)-4-Fluoro-3-methyl-1,3-benzothiazol-2(3H)-ylidene]butanamide | C12H13FN2OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OFYI
FormulaC12H13FN2OS
IUPAC InChI Key
CQMSJPUAVGBAMK-OWBHPGMISA-N
IUPAC InChI
InChI=1S/C12H13FN2OS/c1-3-5-10(16)14-12-15(2)11-8(13)6-4-7-9(11)17-12/h4,6-7H,3,5H2,1-2H3/b14-12-
IUPAC Name
Common NameN-[(2Z)-4-Fluoro-3-methyl-1,3-benzothiazol-2(3H)-ylidene]butanamide
Canonical SMILES (Daylight)
CCCC(=O)/N=c/1\sc2c(n1C)c(F)ccc2
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID173639
ChemSpider ID1610240
ChEMBL ID 3211541
Visibility Public
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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time9 days, 10:27:57 (hh:mm:ss)

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