Methyl4-amino-2-(methylsulfanyl)-1,3-thiazole-5-carboxylate | C6H8N2O2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)P60E
FormulaC6H8N2O2S2
IUPAC InChI Key
WCNLLKXZYPFWOR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C6H9N2O2S2/c1-10-5(9)3-4(7)8-6(11-2)12-3/h3H,7H2,1-2H3
IUPAC Name
methyl 4-amino-2-methylsulfanyl-1,3-thiazole-5-carboxylate
Common NameMethyl4-amino-2-(methylsulfanyl)-1,3-thiazole-5-carboxylate
Canonical SMILES (Daylight)
COC(=O)C1=[C](=[N]=C(S1)SC)N
Number of atoms20
Net Charge0
Forcefieldmultiple
Molecule ID49660
ChemSpider ID529570
ChEMBL ID 1420183
Visibility Public
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1H NMR Spectrum

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Processing Information

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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 Time5:08:10 (hh:mm:ss)

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