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Showing NP-Card for (±)-Furilazole (NP0338301)

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Record Information
Version2.0
Created at2024-09-11 14:48:35 UTC
Updated at2024-09-11 14:48:35 UTC
NP-MRD IDNP0338301
Secondary Accession NumbersNone
Natural Product Identification
Common Name(±)-Furilazole
Description Based on a literature review very few articles have been published on (±)-Furilazole.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338301 ((±)-Furilazole)


  Mrv2104 05262317202D          

 17 18  0  0  0  0            999 V2000
   -2.7242    0.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242   -0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -0.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576   -0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326   -0.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -0.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -0.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366    0.1155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    1.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    0.7508    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -0.5556    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
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3D MOL for NP0338301 ((±)-Furilazole)

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3D SDF for NP0338301 ((±)-Furilazole)

  Mrv2104 05262317202D          

 17 18  0  0  0  0            999 V2000
   -2.7242    0.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242   -0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -0.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576   -0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6326   -0.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498   -0.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -0.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366    0.1155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -1.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342   -0.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    1.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242    0.7508    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -0.5556    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338301

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC(CN1C(=O)C(Cl)Cl)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1/C11H13Cl2NO3/c1-11(2)14(10(15)9(12)13)6-8(17-11)7-4-3-5-16-7/h3-5,8-9H,6H2,1-2H3

> <INCHI_KEY>
MCNOFYBITGAAGM-UHFFFAOYNA-N

> <FORMULA>
C11H13Cl2NO3

> <MOLECULAR_WEIGHT>
278.13

> <EXACT_MASS>
277.0272487

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
26.38696456431005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethan-1-one

> <JCHEM_LOGP>
1.912275062333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.445990573587856

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9149381214207533

> <JCHEM_POLAR_SURFACE_AREA>
42.68

> <JCHEM_REFRACTIVITY>
64.6569

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
furilazole

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338301 ((±)-Furilazole)
Download
PDB for NP0338301 ((±)-Furilazole)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -5.085   0.223   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.085  -1.317   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.622  -1.792   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.721  -0.547   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.622   0.693   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.181  -0.544   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.280  -1.797   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.188  -1.327   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.188   0.216   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.280   0.693   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.958  -2.662   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.677  -0.929   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.433   1.122   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.840   0.495   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.433   2.662   0.000  0.00  0.00           O+0
HETATM   16 Cl   UNK     0       5.085   1.401   0.000  0.00  0.00          Cl+0
HETATM   17 Cl   UNK     0       4.002  -1.037   0.000  0.00  0.00          Cl+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    1    4                                                       
CONECT    6    4    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11   12                                             
CONECT    9    8   10   13                                                  
CONECT   10    6    9                                                       
CONECT   11    8                                                            
CONECT   12    8                                                            
CONECT   13    9   14   15                                                  
CONECT   14   13   16   17                                                  
CONECT   15   13                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

Download
3D PDB for NP0338301 ((±)-Furilazole)
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SMILES for NP0338301 ((±)-Furilazole)
CC1(C)OC(CN1C(=O)C(Cl)Cl)C1=CC=CO1
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INCHI for NP0338301 ((±)-Furilazole)
InChI=1/C11H13Cl2NO3/c1-11(2)14(10(15)9(12)13)6-8(17-11)7-4-3-5-16-7/h3-5,8-9H,6H2,1-2H3
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View in JSmol
Synonyms
ValueSource
2,2-Dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethan-1-oneChEBI
3-(2,2-Dichloroacetyl)-5-(2-furanyl)-2,2-dimethyloxazolidineChEBI
3-(Dichloroacetyl)-5-(2-furanyl)-2,2-dimethyloxazolidineChEBI
3-(Dichloroacetyl)-5-(furan-2-yl)-2,2-dimethyloxazolidineChEBI
3-Dichloroacetyl-5-(2-furanyl)-2,2-dimethyl-1,3-oxazolidineChEBI
Chemical FormulaC11H13Cl2NO3
Average Mass278.1300 Da
Monoisotopic Mass277.02725 Da
IUPAC Name2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethan-1-one
Traditional Namefurilazole
CAS Registry NumberNot Available
SMILES
CC1(C)OC(CN1C(=O)C(Cl)Cl)C1=CC=CO1
InChI Identifier
InChI=1/C11H13Cl2NO3/c1-11(2)14(10(15)9(12)13)6-8(17-11)7-4-3-5-16-7/h3-5,8-9H,6H2,1-2H3
InChI KeyMCNOFYBITGAAGM-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.91ChemAxon
pKa (Strongest Acidic)16.45ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area42.68 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity64.66 m³·mol⁻¹ChemAxon
Polarizability26.39 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID147438  
Good Scents IDNot Available
References
General References