Hmdb loader

Showing metabocard for 2-(4-Methyl-5-thiazolyl)ethyl formate (HMDB0032420)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:43 UTC
Update Date2023-02-21 17:22:07 UTC
HMDB IDHMDB0032420
Secondary Accession Numbers
  • HMDB32420
Metabolite Identification
Common Name2-(4-Methyl-5-thiazolyl)ethyl formate
Description2-(4-Methyl-5-thiazolyl)ethyl formate, also known as 4-thiazoleethanol, 5-methyl-, acetate, belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only. Based on a literature review very few articles have been published on 2-(4-Methyl-5-thiazolyl)ethyl formate.
Structure
Data?1677000127
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032420 (2-(4-Methyl-5-thiazolyl)ethyl formate)

  Mrv0541 05061306302D          

 11 11  0  0  0  0            999 V2000
    0.1529    0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -1.1225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -0.5795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032420 (2-(4-Methyl-5-thiazolyl)ethyl formate)

HMDB0032420
     RDKit          3D
2-(4-Methyl-5-thiazolyl)ethyl formate
 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.1192   -0.1388    1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301    0.8633    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    2.5460    0.5536 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    2.9103   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471    1.7406   -1.6016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    0.7011   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390   -0.6516   -1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767   -0.9978   -1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147   -1.0351    0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740   -1.3388    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612   -1.5967   -0.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343   -0.0130    2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378   -1.1593    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    0.0907    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    3.8524   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -0.7238   -2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681   -1.4372   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -1.9813   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169   -0.2633   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400   -1.3678    1.7819 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  6  2  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
 10 20  1  0
M  END
Download

3D SDF for HMDB0032420 (2-(4-Methyl-5-thiazolyl)ethyl formate)

  Mrv0541 05061306302D          

 11 11  0  0  0  0            999 V2000
    0.1529    0.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -1.1225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -0.5795    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 11  4  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032420

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CCOC=O)N=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO2S/c1-6-7(8-4-11-6)2-3-10-5-9/h4-5H,2-3H2,1H3

> <INCHI_KEY>
CPIWIFHDFQMGKR-UHFFFAOYSA-N

> <FORMULA>
C7H9NO2S

> <MOLECULAR_WEIGHT>
171.217

> <EXACT_MASS>
171.035399227

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.134078968405483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-methyl-1,3-thiazol-4-yl)ethyl formate

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.221460967333333

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.0959134195240257

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
41.976800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(5-methyl-1,3-thiazol-4-yl)ethyl formate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032420 (2-(4-Methyl-5-thiazolyl)ethyl formate)

HMDB0032420
     RDKit          3D
2-(4-Methyl-5-thiazolyl)ethyl formate
 20 20  0  0  0  0  0  0  0  0999 V2000
   -1.1192   -0.1388    1.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301    0.8633    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5188    2.5460    0.5536 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018    2.9103   -1.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471    1.7406   -1.6016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    0.7011   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390   -0.6516   -1.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767   -0.9978   -1.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147   -1.0351    0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740   -1.3388    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612   -1.5967   -0.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343   -0.0130    2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2378   -1.1593    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0457    0.0907    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    3.8524   -1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -0.7238   -2.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681   -1.4372   -0.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -1.9813   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169   -0.2633   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400   -1.3678    1.7819 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  6  2  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
 10 20  1  0
M  END
Download

PDB for HMDB0032420 (2-(4-Methyl-5-thiazolyl)ethyl formate)

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       0.285   1.569   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.346   0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.345  -2.415   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.347  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.606   0.063   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.012  -0.564   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.852  -2.095   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       8.681   0.206   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.013   0.206   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0      -0.425  -1.082   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    3    7                                                       
CONECT    3    2   10                                                       
CONECT    4    8   11                                                       
CONECT    5    9   10                                                       
CONECT    6    1    7   11                                                  
CONECT    7    2    6    8                                                  
CONECT    8    4    7                                                       
CONECT    9    5                                                            
CONECT   10    3    5                                                       
CONECT   11    4    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
Download

3D PDB for HMDB0032420 (2-(4-Methyl-5-thiazolyl)ethyl formate)

COMPND    HMDB0032420
HETATM    1  C1  UNL     1      -1.119  -0.139   1.621  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.130   0.863   0.497  1.00  0.00           C  
HETATM    3  S1  UNL     1      -1.519   2.546   0.554  1.00  0.00           S  
HETATM    4  C3  UNL     1      -1.302   2.910  -1.096  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.947   1.741  -1.602  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.852   0.701  -0.835  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.439  -0.652  -1.360  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.977  -0.998  -1.089  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.315  -1.035   0.271  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.574  -1.339   0.726  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.461  -1.597  -0.155  1.00  0.00           O  
HETATM   12  H1  UNL     1      -0.234  -0.013   2.273  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.238  -1.159   1.245  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.046   0.091   2.194  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.413   3.852  -1.657  1.00  0.00           H  
HETATM   16  H5  UNL     1      -0.725  -0.724  -2.422  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.068  -1.437  -0.844  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.249  -1.981  -1.525  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.617  -0.263  -1.645  1.00  0.00           H  
HETATM   20  H9  UNL     1       2.840  -1.368   1.782  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    6    6
CONECT    3    4
CONECT    4    5    5   15
CONECT    5    6
CONECT    6    7
CONECT    7    8   16   17
CONECT    8    9   18   19
CONECT    9   10
CONECT   10   11   11   20
END
Download

SMILES for HMDB0032420 (2-(4-Methyl-5-thiazolyl)ethyl formate)

CC1=C(CCOC=O)N=CS1
Download

INCHI for HMDB0032420 (2-(4-Methyl-5-thiazolyl)ethyl formate)

InChI=1S/C7H9NO2S/c1-6-7(8-4-11-6)2-3-10-5-9/h4-5H,2-3H2,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(4-Methyl-5-thiazolyl)ethyl formic acidGenerator
2-(5-Methyl-1,3-thiazol-4-yl)ethyl acetateHMDB
2-(5-Methylthiazol-4-yl)ethyl acetateHMDB
4-Thiazoleethanol, 5-methyl-, acetateHMDB
2-(5-Methyl-1,3-thiazol-4-yl)ethyl formic acidHMDB
Chemical FormulaC7H9NO2S
Average Molecular Weight171.217
Monoisotopic Molecular Weight171.035399227
IUPAC Name2-(5-methyl-1,3-thiazol-4-yl)ethyl formate
Traditional Name2-(5-methyl-1,3-thiazol-4-yl)ethyl formate
CAS Registry Number90731-56-9
SMILES
CC1=C(CCOC=O)N=CS1
InChI Identifier
InChI=1S/C7H9NO2S/c1-6-7(8-4-11-6)2-3-10-5-9/h4-5H,2-3H2,1H3
InChI KeyCPIWIFHDFQMGKR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-Disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent4,5-disubstituted thiazoles
Alternative Parents
Substituents
  • 4,5-disubstituted 1,3-thiazole
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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 IDFDB009863
KNApSAcK IDNot Available
Chemspider ID21105952
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71587339
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .