Np mrd loader

Showing NP-Card for 2-(1,3-oxazol-4-ylmethylidene)butane-1,3-diol (NP0319375)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-11 20:22:13 UTC
Updated at2022-09-11 20:22:14 UTC
NP-MRD IDNP0319375
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(1,3-oxazol-4-ylmethylidene)butane-1,3-diol
Description2-[(1,3-Oxazol-4-yl)methylidene]butane-1,3-diol belongs to the class of organic compounds known as oxazoles. Oxazoles are compounds containing an oxazole ring, which is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole. 2-[(1,3-Oxazol-4-yl)methylidene]butane-1,3-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0319375 (2-(1,3-oxazol-4-ylmethylidene)butane-1,3-diol)


  Mrv1533004191519312D          

 12 12  0  0  0  0            999 V2000
   -1.5757    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for NP0319375 (2-(1,3-oxazol-4-ylmethylidene)butane-1,3-diol)

     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -2.2966    1.1992   -0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284    0.7203    0.3605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3576    0.2269    1.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257   -0.2869   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6977   -0.1465    0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215   -0.0266    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    1.1581    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0061    0.9631    0.6733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134   -0.2021    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203   -0.8490   -0.0731 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1566   -1.5267   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0615   -2.1289    0.2004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776    0.5783   -1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5790    1.0490   -1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293    2.2465   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0092    1.6476    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076    0.6123    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386   -0.9425   -1.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    2.0203    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2999   -0.6303    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657   -1.2311   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979   -2.1862   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184   -2.2649    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4 11  1  0
 11 12  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  1
  3 17  1  0
 11 21  1  0
 11 22  1  0
 12 23  1  0
  5 18  1  0
  7 19  1  0
  9 20  1  0
M  END
Download

3D SDF for NP0319375 (2-(1,3-oxazol-4-ylmethylidene)butane-1,3-diol)


  Mrv1533004191519312D          

 12 12  0  0  0  0            999 V2000
   -1.5757    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0319375

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C(CO)=CC1=COC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO3/c1-6(11)7(3-10)2-8-4-12-5-9-8/h2,4-6,10-11H,3H2,1H3

> <INCHI_KEY>
FOPIAQFUIMUKPU-UHFFFAOYSA-N

> <FORMULA>
C8H11NO3

> <MOLECULAR_WEIGHT>
169.18

> <EXACT_MASS>
169.073893218

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.02056315512698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1,3-oxazol-4-yl)methylidene]butane-1,3-diol

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-0.6294706456666669

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.34881764989646

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.634217714411893

> <JCHEM_PKA_STRONGEST_BASIC>
-0.22663247169772138

> <JCHEM_POLAR_SURFACE_AREA>
66.49000000000001

> <JCHEM_REFRACTIVITY>
43.9303

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1,3-oxazol-4-ylmethylidene)butane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0319375 (2-(1,3-oxazol-4-ylmethylidene)butane-1,3-diol)

Download
PDB for NP0319375 (2-(1,3-oxazol-4-ylmethylidene)butane-1,3-diol)
HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -2.941   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.608   3.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.608   2.080   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.060   6.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    6                                                       
CONECT   11    4   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

Download
3D PDB for NP0319375 (2-(1,3-oxazol-4-ylmethylidene)butane-1,3-diol)
Download
SMILES for NP0319375 (2-(1,3-oxazol-4-ylmethylidene)butane-1,3-diol)
CC(O)C(CO)=CC1=COC=N1
Download
INCHI for NP0319375 (2-(1,3-oxazol-4-ylmethylidene)butane-1,3-diol)
InChI=1S/C8H11NO3/c1-6(11)7(3-10)2-8-4-12-5-9-8/h2,4-6,10-11H,3H2,1H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC8H11NO3
Average Mass169.1800 Da
Monoisotopic Mass169.07389 Da
IUPAC Name2-[(1,3-oxazol-4-yl)methylidene]butane-1,3-diol
Traditional Name2-(1,3-oxazol-4-ylmethylidene)butane-1,3-diol
CAS Registry NumberNot Available
SMILES
CC(O)C(CO)=CC1=COC=N1
InChI Identifier
InChI=1S/C8H11NO3/c1-6(11)7(3-10)2-8-4-12-5-9-8/h2,4-6,10-11H,3H2,1H3
InChI KeyFOPIAQFUIMUKPU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as oxazoles. Oxazoles are compounds containing an oxazole ring, which is a five-membered aromatic heterocycle with one  oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassAzoles  
Sub ClassOxazoles  
Direct ParentOxazoles  
Alternative Parents
Substituents
  • Heteroaromatic compound
    • 

  • Oxazole
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Alcohol
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
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
logP-0.08ALOGPS
logP-0.63ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)14.63ChemAxon
pKa (Strongest Basic)-0.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.49 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity43.93 m³·mol⁻¹ChemAxon
Polarizability17.02 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 Compound85119051  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]