3-Carboxymethyl-5-(2-methylcinnamylidene)rhodanine | C15H13NO3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4BIR
FormulaC15H13NO3S2
IUPAC InChI Key
CHNUOJQWGUIOLD-SMTGYRLFSA-N
IUPAC InChI
InChI=1S/C15H13NO3S2/c1-10(7-11-5-3-2-4-6-11)8-12-14(19)16(9-13(17)18)15(20)21-12/h2-8H,9H2,1H3,(H,17,18)/b10-7+,12-8+
IUPAC Name
2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Common Name3-Carboxymethyl-5-(2-methylcinnamylidene)rhodanine
Canonical SMILES (Daylight)
C/C(=C\c1ccccc1)/C=C\1/SC(=S)N(C1=O)CC(=O)O
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID358399
ChemSpider ID1285910
ChEMBL ID 7537
Visibility Public
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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 day, 12:52:39 (hh:mm:ss)

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