C16H17N3O4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)51T9
FormulaC16H17N3O4S
IUPAC InChI Key
MIPUEBWHGDVOHF-FNORWQNLSA-N
IUPAC InChI
InChI=1S/C16H17N3O4S/c1-9-15(24-16(17-9)19-18-10(2)20)13(22)7-5-11-4-6-12(21)14(8-11)23-3/h4-8,19,21H,1-3H3,(H,18,20)/b7-5+
IUPAC Name
N'-[5-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]acetohydrazide N'-[5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-methyl-1,3-thiazol-2-yl]acetohydrazide
Common Name
Canonical SMILES (Daylight)
COc1cc(/C=C/C(=O)C2=[C](=[N]=C(S2)NNC(=O)C)C)ccc1O
Number of atoms41
Net Charge0
Forcefieldmultiple
Molecule ID1273270
ChEMBL ID 1985441
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:35:48 (hh:mm:ss)

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