C21H15N5OS2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TQQO
FormulaC21H15N5OS2
IUPAC InChI Key
LYUKCOVHAIQWDH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H15N5OS2/c27-19(13-28-21-25-24-18-10-3-4-11-26(18)21)22-15-7-5-6-14(12-15)20-23-16-8-1-2-9-17(16)29-20/h1-12H,13H2,(H,22,27)
IUPAC Name
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-([1,2,4]triazolo[4,5-a]pyridin-3-ylsulfanyl)acetamide
Common Name
Canonical SMILES (Daylight)
O=C(Nc1cccc(c1)C1=[N]=[C]2=CC=CC=C2S1)CSc1nnc2n1cccc2
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1798371
ChEMBL ID 1452998
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 Time5:39:15 (hh:mm:ss)

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