C19H16F2N4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZHAN
FormulaC19H16F2N4O2S
IUPAC InChI Key
GXIOVSXBXYNBQM-MRXNPFEDSA-N
IUPAC InChI
InChI=1S/C19H16F2N4O2S/c20-13-6-12(7-14(21)9-13)17(26)24-18(27)22-15-3-1-2-11(8-15)16-10-25-4-5-28-19(25)23-16/h1-3,6-9,16H,4-5,10H2,(H2,22,24,26,27)/t16-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(NC(=O)c1cc(F)cc(c1)F)Nc1cccc(c1)[C@@H]1N=C2N(C1)CCS2
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769031
ChEMBL ID 44559
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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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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Data

Current Processing StateCompleted
Total Processing Time2:48:23 (hh:mm:ss)

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