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Showing metabocard for 2-Ethoxythiazole (HMDB0041282)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:57:12 UTC
Update Date2023-02-21 17:28:37 UTC
HMDB IDHMDB0041282
Secondary Accession Numbers
  • HMDB41282
Metabolite Identification
Common Name2-Ethoxythiazole
Description2-Ethoxythiazole belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group. 2-Ethoxythiazole is a burnt, meat, and musty tasting compound. Based on a literature review very few articles have been published on 2-Ethoxythiazole.
Structure
Data?1677000517
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041282 (2-Ethoxythiazole)

  Mrv0541 05061312322D          

  8  8  0  0  0  0            999 V2000
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   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
    0.9803   -0.1553    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
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
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3D MOL for HMDB0041282 (2-Ethoxythiazole)

HMDB0041282
     RDKit          3D
2-Ethoxythiazole
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.9528    0.0627    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961   -0.0974   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181    0.3045    0.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    0.2525    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722   -0.7337    0.9963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619   -0.6400    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    0.4930    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974    1.3725   -0.0498 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944    1.0154    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483   -0.7570    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    0.0098   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699   -1.1603   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    0.5692   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -1.4465    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898    0.7553   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  6 14  1  0
  7 15  1  0
M  END
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3D SDF for HMDB0041282 (2-Ethoxythiazole)

  Mrv0541 05061312322D          

  8  8  0  0  0  0            999 V2000
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   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
    0.9803   -0.1553    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
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041282

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NOS/c1-2-7-5-6-3-4-8-5/h3-4H,2H2,1H3

> <INCHI_KEY>
NDUWJHRKDYXRAD-UHFFFAOYSA-N

> <FORMULA>
C5H7NOS

> <MOLECULAR_WEIGHT>
129.18

> <EXACT_MASS>
129.024834541

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.03232687568015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethoxy-1,3-thiazole

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.515425290333333

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.47036224566080687

> <JCHEM_POLAR_SURFACE_AREA>
22.12

> <JCHEM_REFRACTIVITY>
31.9515

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethoxy-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0041282 (2-Ethoxythiazole)

HMDB0041282
     RDKit          3D
2-Ethoxythiazole
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.9528    0.0627    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961   -0.0974   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7181    0.3045    0.7153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877    0.2525    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722   -0.7337    0.9963 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7619   -0.6400    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    0.4930    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974    1.3725   -0.0498 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944    1.0154    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2483   -0.7570    0.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987    0.0098   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2699   -1.1603   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    0.5692   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510   -1.4465    1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898    0.7553   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  6 14  1  0
  7 15  1  0
M  END
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PDB for HMDB0041282 (2-Ethoxythiazole)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       2.306   1.175   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    7                                                       
CONECT    3    4    6                                                       
CONECT    4    3    8                                                       
CONECT    5    6    7    8                                                  
CONECT    6    3    5                                                       
CONECT    7    2    5                                                       
CONECT    8    4    5                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0041282 (2-Ethoxythiazole)

COMPND    HMDB0041282
HETATM    1  C1  UNL     1       2.953   0.063   0.019  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.496  -0.097  -0.384  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.718   0.304   0.715  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.688   0.252   0.600  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.472  -0.734   0.996  1.00  0.00           N  
HETATM    6  C4  UNL     1      -2.762  -0.640   0.822  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.241   0.493   0.229  1.00  0.00           C  
HETATM    8  S1  UNL     1      -1.797   1.372  -0.050  1.00  0.00           S  
HETATM    9  H1  UNL     1       3.094   1.015   0.565  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.248  -0.757   0.705  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.599   0.010  -0.896  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.270  -1.160  -0.591  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.323   0.569  -1.252  1.00  0.00           H  
HETATM   14  H6  UNL     1      -3.451  -1.446   1.142  1.00  0.00           H  
HETATM   15  H7  UNL     1      -4.290   0.755  -0.002  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4
CONECT    4    5    5    8
CONECT    5    6
CONECT    6    7    7   14
CONECT    7    8   15
END
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SMILES for HMDB0041282 (2-Ethoxythiazole)

CCOC1=NC=CS1
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INCHI for HMDB0041282 (2-Ethoxythiazole)

InChI=1S/C5H7NOS/c1-2-7-5-6-3-4-8-5/h3-4H,2H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Ethoxy-thiazoleHMDB
2-Thiazolyl ethyl etherHMDB
Ethyl 2-thiazolyl etherHMDB
FEMA 3340HMDB
Chemical FormulaC5H7NOS
Average Molecular Weight129.18
Monoisotopic Molecular Weight129.024834541
IUPAC Name2-ethoxy-1,3-thiazole
Traditional Name2-ethoxy-1,3-thiazole
CAS Registry Number15679-19-3
SMILES
CCOC1=NC=CS1
InChI Identifier
InChI=1S/C5H7NOS/c1-2-7-5-6-3-4-8-5/h3-4H,2H2,1H3
InChI KeyNDUWJHRKDYXRAD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentAlkyl aryl ethers
Alternative Parents
Substituents
  • Alkyl aryl ether
  • Heteroaromatic compound
  • Thiazole
  • Azole
  • Azacycle
  • Organoheterocyclic compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point157.00 to 160.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP1.624 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021198
KNApSAcK IDNot Available
Chemspider ID55689
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61809
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1022201
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .