N-{5-[(E)-2-Phenylvinyl]-1,3,4-thiadiazol-2-ylbutanamide | C14H15N3OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GZEE
FormulaC14H15N3OS
IUPAC InChI Key
RXPYQPATQFMATC-MDZDMXLPSA-N
IUPAC InChI
InChI=1S/C14H15N3OS/c1-2-6-12(18)15-14-17-16-13(19-14)10-9-11-7-4-3-5-8-11/h3-5,7-10H,2,6H2,1H3,(H,15,17,18)/b10-9+
IUPAC Name
N-[5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl]butanamide N-[5-(2-phenylethenyl)-1,3,4-thiadiazol-2-yl]butanamide
Common NameN-{5-[(E)-2-Phenylvinyl]-1,3,4-thiadiazol-2-ylbutanamide
Canonical SMILES (Daylight)
CCCC(=O)Nc1nnc(s1)/C=C/c1ccccc1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID281334
ChemSpider ID4874197
ChEMBL ID 1403302
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 Time34 days, 22:59:59 (hh:mm:ss)

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