N'-[(E)-(4-Chloro-2-oxo-3-phenyl-2,3-dihydro-1,3-thiazol-5-yl)methylene]isonicotinohydrazide | C16H11ClN4O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)G2BN
FormulaC16H11ClN4O2S
IUPAC InChI Key
XWQDHZLVYYVOOM-VXLYETTFSA-N
IUPAC InChI
InChI=1S/C16H11ClN4O2S/c17-14-13(10-19-20-15(22)11-6-8-18-9-7-11)24-16(23)21(14)12-4-2-1-3-5-12/h1-10H,(H,20,22)/b19-10+
IUPAC Name
N-[(4-chloro-2-oxo-3-phenyl-1,3-thiazol-5-yl)methylideneamino]pyridine-4-carboxamide
Common NameN'-[(E)-(4-Chloro-2-oxo-3-phenyl-2,3-dihydro-1,3-thiazol-5-yl)methylene]isonicotinohydrazide
Canonical SMILES (Daylight)
O=C(C1=CC=[N]=[CH]=C1)N/N=C/c1sc(=O)n(c1Cl)c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335562
ChemSpider ID5262769
ChEMBL ID 1976612
Visibility Public
Molecule Tags

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time2 days, 6:25:56 (hh:mm:ss)

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