C18H19NO4S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MFWM
FormulaC18H19NO4S2
IUPAC InChI Key
XCSOXLUJTWLCOS-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C18H19NO4S2/c1-4-13(3)24-18-17(19-16(23-18)15-6-5-11-22-15)25(20,21)14-9-7-12(2)8-10-14/h5-11,13H,4H2,1-3H3/t13-/m0/s1
IUPAC Name
5-[(2S)-butan-2-yl]sulfanyl-2-furan-2-yl-4-(4-methylphenyl)sulfonyl-1,3-oxazole
Common Name
Canonical SMILES (Daylight)
CC[C@@H](SC1=[C](=[N]=C(O1)c1ccco1)S(=O)(=O)c1ccc(cc1)C)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805080
ChEMBL ID 1592292
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 Time2:32:24 (hh:mm:ss)

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