C22H17N3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XHZA
FormulaC22H17N3O3S
IUPAC InChI Key
CFKINQCPTBKGJX-ZHACJKMWSA-N
IUPAC InChI
InChI=1S/C22H17N3O3S/c1-14-8-9-15(21-23-17-6-2-3-7-19(17)28-21)13-18(14)24-22(29)25-20(26)11-10-16-5-4-12-27-16/h2-13H,1H3,(H2,24,25,26,29)/b11-10+
IUPAC Name
N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-furan-2-ylprop-2-enamide (E)-N-[[5-(1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-furan-2-ylprop-2-enamide
Common Name
Canonical SMILES (Daylight)
O=C(NC(=S)Nc1cc(ccc1C)C1=[N]=[C]2=CC=CC=C2O1)/C=C/c1ccco1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937072
ChEMBL ID 1549471
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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Current Processing StateCompleted
Total Processing Time5:10:05 (hh:mm:ss)

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