C21H17N2O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CZS5
FormulaC21H17N2O2S
IUPAC InChI Key
YHKPHLXCSVXPBQ-PBWYYWLFSA-N
IUPAC InChI
InChI=1S/C21H18N2O2S/c1-14-3-6-17(7-4-14)19(24)8-5-16-11-15(2)20(25)18(12-16)13-23-21-22-9-10-26-21/h3-13,25H,1-2H3/b8-5+,23-13+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1)C(=O)/C=C/c1cc(C)c(c(c1)/C=N/c1nccs1)O
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1825377
ChEMBL ID 3260646
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:58:04 (hh:mm:ss)

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