Methyl4-[(2,4-dioxo-1,3-thiazolan-5-yliden)methyl]benzoate | C12H9NO4S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BZGA
FormulaC12H9NO4S
IUPAC InChI Key
VVYFDUGNDSIVAM-TWGQIWQCSA-N
IUPAC InChI
InChI=1S/C12H9NO4S/c1-17-11(15)8-4-2-7(3-5-8)6-9-10(14)13-12(16)18-9/h2-6H,1H3,(H,13,14,16)/b9-6-
IUPAC Name
methyl 4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoate methyl 4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]benzoate
Common NameMethyl4-[(2,4-dioxo-1,3-thiazolan-5-yliden)methyl]benzoate
Canonical SMILES (Daylight)
COC(=O)c1ccc(cc1)/C=C/1\SC(=O)NC1=O
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID116744
ChemSpider ID1153928
ChEMBL ID 496381
Visibility Public
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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 Time6:27:14 (hh:mm:ss)

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