C16H20N4O2S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4TV6
FormulaC16H20N4O2S2
IUPAC InChI Key
JTSIJXCELQVAKE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H20N4O2S2/c1-3-10-24(21,22)17-9-8-14-11-23-16-18-15(19-20(14)16)13-6-4-12(2)5-7-13/h4-7,11,17H,3,8-10H2,1-2H3
IUPAC Name
N-[2-[2-(4-methylphenyl)-[1,3]thiazolo[2,3-e][1,2,4]triazol-6-yl]ethyl]propane-1-sulfonamide
Common Name
Canonical SMILES (Daylight)
CCCS(=O)(=O)NCCc1csc2=[N]=[C](=Nn12)c1ccc(cc1)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805102
ChEMBL ID 1592700
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 Time2:48:02 (hh:mm:ss)

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