(5Z)-2-Amino-5-{[5-(2-fluorophenyl)-2-furyl]methylene-1,3-thiazol-4(5H)-one | C14H9FN2O2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HQVV
FormulaC14H9FN2O2S
IUPAC InChI Key
GPCLMRZGONEQCZ-GHXNOFRVSA-N
IUPAC InChI
InChI=1S/C14H9FN2O2S/c15-10-4-2-1-3-9(10)11-6-5-8(19-11)7-12-13(18)17-14(16)20-12/h1-7H,(H2,16,17,18)/b12-7-
IUPAC Name
Common Name(5Z)-2-Amino-5-{[5-(2-fluorophenyl)-2-furyl]methylene-1,3-thiazol-4(5H)-one
Canonical SMILES (Daylight)
N=C1NC(=O)/C(=C/c2ccc(o2)c2ccccc2F)/S1
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID151318
ChemSpider ID28485773
ChEMBL ID 1917001
Visibility Public
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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
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Data

Current Processing StateCompleted
Total Processing Time1 day, 0:20:53 (hh:mm:ss)

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