C20H18N2O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0HCY
FormulaC20H18N2O2S
IUPAC InChI Key
LHLMRDAASBJJEP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H18N2O2S/c23-18(16-9-5-2-6-10-16)19-17(15-7-3-1-4-8-15)21-20(25-19)22-11-13-24-14-12-22/h1-10H,11-14H2
IUPAC Name
(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)-phenylmethanone
Common Name
Canonical SMILES (Daylight)
O=C(C1=[C](=[N]=C(S1)N1CCOCC1)c1ccccc1)c1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727272
ChEMBL ID 1495111
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time22:26:10 (hh:mm:ss)

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