5-Chloro-N-({(5R)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-1,3-oxazolidin-5-ylmethyl)-2-thiophenecarboxamide | C19H18ClN3O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)_U3P
FormulaC19H18ClN3O5S
IUPAC InChI Key
KGFYHTZWPPHNLQ-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m1/s1
IUPAC Name
5-chloro-N-[[(5R)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl]thiophene-2-carboxamide
Common Name5-Chloro-N-({(5R)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-1,3-oxazolidin-5-ylmethyl)-2-thiophenecarboxamide
Canonical SMILES (Daylight)
O=C1O[C@@H](CN1c1ccc(cc1)N1CCOCC1=O)CNC(=O)c1ccc(s1)Cl
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID15685
ChemSpider ID9699687
ChEMBL ID 371106
Visibility Public
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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 Time2 days, 0:21:10 (hh:mm:ss)

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