C21H16N2O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L4JI
FormulaC21H16N2O3S2
IUPAC InChI Key
WYCMDKVEQNWCSF-PTGBLXJZSA-N
IUPAC InChI
InChI=1S/C21H16N2O3S2/c1-14-6-4-7-15(12-14)22-19-13-18(16-8-2-3-9-17(16)21(19)24)23-28(25,26)20-10-5-11-27-20/h2-13,22H,1H3/b23-18+
IUPAC Name
N-[3-[(3-methylphenyl)amino]-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide (NZ)-N-[3-[(3-methylphenyl)amino]-4-oxonaphthalen-1-ylidene]thiophene-2-sulfonamide
Common Name
Canonical SMILES (Daylight)
Cc1cccc(c1)NC1=C/C(=N\S(=O)(=O)c2cccs2)/c2c(C1=O)cccc2
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823627
ChEMBL ID 3190181
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 Time5:04:06 (hh:mm:ss)

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