[(5Z)-4-Oxo-5-(4-pyridiniumylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]acetate | C11H8N2O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HXHA
FormulaC11H8N2O3S2
IUPAC InChI Key
MCICJPFPGWXZFR-YVMONPNESA-N
IUPAC InChI
InChI=1S/C11H9N2O3S2/c14-9(15)6-13-10(16)8(18-11(13)17)5-7-1-3-12-4-2-7/h1,3-5H,2,6H2,(H,14,15)/b8-5-
IUPAC Name
2-[(5Z)-4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid 2-[4-oxo-5-(pyridin-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
Common Name[(5Z)-4-Oxo-5-(4-pyridiniumylmethylene)-2-thioxo-1,3-thiazolidin-3-yl]acetate
Canonical SMILES (Daylight)
OC(=O)CN1C(=S)S/C(=C\C2=CC=[N]=[CH]=C2)/C1=O
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID111072
ChemSpider ID1177602
ChEMBL ID 2348825
Visibility Public
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Processing Information

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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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Current Processing StateCompleted
Total Processing Time15:06:46 (hh:mm:ss)

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