[5-(2-Methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]methanol | C8H8N2O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)T079
FormulaC8H8N2O2S
IUPAC InChI Key
XEKGFIMIEKXYMO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H9N2O2S/c1-5-9-7(4-13-5)8-2-6(3-11)10-12-8/h2,11H,3-4H2,1H3
IUPAC Name
Common Name[5-(2-Methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]methanol
Canonical SMILES (Daylight)
CC1=[N]=C(CS1)c1cc(no1)CO
Number of atoms21
Net Charge0
Forcefieldmultiple
Molecule ID2996
ChemSpider ID2056728
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time8:43:03 (hh:mm:ss)

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