C19H16N4O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)97R0
FormulaC19H16N4O3S2
IUPAC InChI Key
IAMGCACNTGZQSJ-QINSGFPZSA-N
IUPAC InChI
InChI=1S/C19H16N4O3S2/c24-16(21-22-17(25)14-6-9-20-10-7-14)8-11-23-18(26)15(28-19(23)27)12-13-4-2-1-3-5-13/h1-7,9-10,12H,8,11H2,(H,21,24)(H,22,25)/b15-12-
IUPAC Name
N'-[3-[(5Z)-4-oxo-5-(phenylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]pyridine-4-carbohydrazide N'-[3-[4-oxo-5-(phenylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]pyridine-4-carbohydrazide
Common Name
Canonical SMILES (Daylight)
O=C(NNC(=O)C1=CC=[N]=[CH]=C1)CCN1C(=S)S/C(=C\c2ccccc2)/C1=O
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1805162
ChEMBL ID 1594278
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 Time7:12:07 (hh:mm:ss)

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