N'-[(E)-(4,5-Dibromo-2-furyl)methylene]-5-methyl-3-phenyl-1,2-oxazole-4-carbohydrazide | C16H11Br2N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RX3I
FormulaC16H11Br2N3O3
IUPAC InChI Key
LZSUOGPQINJTTQ-UFWORHAWSA-N
IUPAC InChI
InChI=1S/C16H11Br2N3O3/c1-9-13(14(21-24-9)10-5-3-2-4-6-10)16(22)20-19-8-11-7-12(17)15(18)23-11/h2-8H,1H3,(H,20,22)/b19-8+
IUPAC Name
N-[(4,5-dibromofuran-2-yl)methylideneamino]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
Common NameN'-[(E)-(4,5-Dibromo-2-furyl)methylene]-5-methyl-3-phenyl-1,2-oxazole-4-carbohydrazide
Canonical SMILES (Daylight)
O=C(c1c(C)onc1c1ccccc1)N/N=C/c1oc(c(c1)Br)Br
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335727
ChemSpider ID5280739
ChEMBL ID 1980967
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 Time2 days, 23:22:42 (hh:mm:ss)

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