C19H18N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)O5IK
FormulaC19H18N4O2S
IUPAC InChI Key
CLSDZBRIZUJFJR-INIZCTEOSA-N
IUPAC InChI
InChI=1S/C19H18N4O2S/c24-17(13-5-2-1-3-6-13)22-18(25)20-15-8-4-7-14(11-15)16-12-23-9-10-26-19(23)21-16/h1-8,11,16H,9-10,12H2,(H2,20,22,24,25)/t16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(NC(=O)c1ccccc1)Nc1cccc(c1)[C@H]1N=C2N(C1)CCS2
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769050
ChEMBL ID 43751
Visibility Public
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NMR Parameters

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 Time3:12:45 (hh:mm:ss)

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