2-[4-(2-Furyl)-1,3-thiazol-2-yl]pyridine | C12H10N2OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)S5P4
FormulaC12H10N2OS
IUPAC InChI Key
USWHXRAGQNIXRW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H10N2OS/c1-2-6-13-9(4-1)12-14-10(8-16-12)11-5-3-7-15-11/h1-3,5-7H,4,8H2
IUPAC Name
Common Name2-[4-(2-Furyl)-1,3-thiazol-2-yl]pyridine
Canonical SMILES (Daylight)
C1=CC=[N]=C(C1)C1=[N]=C(CS1)c1ccco1
Number of atoms26
Net Charge2
Forcefieldmultiple
Molecule ID76358
ChemSpider ID1906338
ChEMBL ID 1419870
Visibility Public
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1H NMR Spectrum

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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 Time2:44:39 (hh:mm:ss)

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