2-{5-[(4,6-Dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2-furyl-5-fluorobenzoicacid | C16H9FN2O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0VAW
FormulaC16H9FN2O5S
IUPAC InChI Key
HNQZGAAWWUHPGA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H9FN2O5S/c17-7-1-3-9(10(5-7)15(22)23)12-4-2-8(24-12)6-11-13(20)18-16(25)19-14(11)21/h1-6H,(H,22,23)(H2,18,19,20,21,25)
IUPAC Name
Common Name2-{5-[(4,6-Dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2-furyl-5-fluorobenzoicacid
Canonical SMILES (Daylight)
S=C1NC(=O)C(=Cc2ccc(o2)c2ccc(cc2C(=O)O)F)C(=O)N1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID275104
ChemSpider ID24709583
ChEMBL ID 497225
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time1 day, 20:56:16 (hh:mm:ss)

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