C19H13ClNO7S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4FJA
FormulaC19H13ClNO7S
IUPAC InChI Key
OGCWBOKRFBYXTR-NVNXTCNLSA-N
IUPAC InChI
InChI=1S/C19H14ClNO7S/c1-2-27-16(22)9-21-17(23)15(29-19(21)26)8-11-4-6-14(28-11)12-7-10(18(24)25)3-5-13(12)20/h3-8H,2,9H2,1H3,(H,24,25)/b15-8-
IUPAC Name
4-chloro-3-[5-[(Z)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid 4-chloro-3-[5-[[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
Common Name
Canonical SMILES (Daylight)
CCOC(=O)CN1C(=O)/C(=C/c2ccc(o2)c2cc(ccc2Cl)C(=O)O)/SC1=O
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1713546
ChEMBL ID 569154
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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Data

Current Processing StateCompleted
Total Processing Time2:59:43 (hh:mm:ss)

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