C21H17N3O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SZVA
FormulaC21H17N3O2S
IUPAC InChI Key
VPOHMVCDVYKDPC-SAPNQHFASA-N
IUPAC InChI
InChI=1S/C21H17N3O2S/c1-14(23)17(12-22)18(25)13-27-21-24-19(15-8-4-2-5-9-15)20(26-21)16-10-6-3-7-11-16/h2-11H,13,23H2,1H3/b17-14+
IUPAC Name
3-amino-2-[2-[[4,5-di(phenyl)-1,3-oxazol-2-yl]sulfanyl]acetyl]but-2-enenitrile (E)-3-amino-2-[2-[[4,5-di(phenyl)-1,3-oxazol-2-yl]sulfanyl]acetyl]but-2-enenitrile
Common Name
Canonical SMILES (Daylight)
N#C/C(=C(\N)/C)/C(=O)CSC1=[N]=[C](=C(O1)c1ccccc1)c1ccccc1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823629
ChEMBL ID 3190292
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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Data

Current Processing StateCompleted
Total Processing Time9:22:05 (hh:mm:ss)

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