C22H15FN2O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SLDI
FormulaC22H15FN2O3S
IUPAC InChI Key
XGDMVVKOAODZJI-GOSISDBHSA-N
IUPAC InChI
InChI=1S/C22H15FN2O3S/c1-11-12(2)29-22(24-11)25-18(13-7-3-5-9-15(13)23)17-19(26)14-8-4-6-10-16(14)28-20(17)21(25)27/h3-10,18H,1-2H3/t18-/m1/s1
IUPAC Name
(1S)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-(2-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
Common Name
Canonical SMILES (Daylight)
Fc1ccccc1[C@H]1N(C2=[N]=[C](=C(S2)C)C)C(=O)c2c1c(=O)c1c(o2)cccc1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805116
ChEMBL ID 1592995
Visibility Public
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NMR Parameters

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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Current Processing StateCompleted
Total Processing Time5:48:02 (hh:mm:ss)

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