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Showing metabocard for 5-Ethyl-2-methyl-4-propylthiazole (HMDB0040078)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:37:11 UTC
Update Date2023-02-21 17:27:37 UTC
HMDB IDHMDB0040078
Secondary Accession Numbers
  • HMDB40078
Metabolite Identification
Common Name5-Ethyl-2-methyl-4-propylthiazole
Description5-Ethyl-2-methyl-4-propylthiazole belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. Based on a literature review very few articles have been published on 5-Ethyl-2-methyl-4-propylthiazole.
Structure
Data?1677000457
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040078 (5-Ethyl-2-methyl-4-propylthiazole)


  Mrv0541 05061311362D          

 11 11  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
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    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
   -0.8843    0.8843    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
    0.9803   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040078 (5-Ethyl-2-methyl-4-propylthiazole)

HMDB0040078
     RDKit          3D
5-Ethyl-2-methyl-4-propylthiazole
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.4233   -1.3361    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486   -1.1362    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697   -0.2838   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -0.1751   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -1.2124   -0.5283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567   -1.1433   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -2.2542   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    0.4589    0.4423 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    0.9518    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683    2.3149    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650    3.2549    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077   -0.3966    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530   -2.1530   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646   -1.6070    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -0.8293    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571   -2.1743    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378    0.7272   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199   -0.7286   -1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009   -2.4783   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953   -3.1737    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353   -1.8480    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341    2.6359   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755    2.2808    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164    2.6823    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238    4.1678    1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258    3.4553   -0.3860 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  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9  4  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
M  END
Download

3D SDF for HMDB0040078 (5-Ethyl-2-methyl-4-propylthiazole)


  Mrv0541 05061311362D          

 11 11  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
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    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
   -0.8843    0.8843    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
    0.9803   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040078

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=C(CC)SC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NS/c1-4-6-8-9(5-2)11-7(3)10-8/h4-6H2,1-3H3

> <INCHI_KEY>
YTFYPHBAFRPICF-UHFFFAOYSA-N

> <FORMULA>
C9H15NS

> <MOLECULAR_WEIGHT>
169.287

> <EXACT_MASS>
169.092520175

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.21708806783714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-2-methyl-4-propyl-1,3-thiazole

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.1220074823333333

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.8284690885194372

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
49.1068

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethyl-2-methyl-4-propyl-1,3-thiazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040078 (5-Ethyl-2-methyl-4-propylthiazole)

HMDB0040078
     RDKit          3D
5-Ethyl-2-methyl-4-propylthiazole
 26 26  0  0  0  0  0  0  0  0999 V2000
    3.4233   -1.3361    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486   -1.1362    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697   -0.2838   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -0.1751   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -1.2124   -0.5283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567   -1.1433   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -2.2542   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    0.4589    0.4423 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    0.9518    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683    2.3149    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650    3.2549    0.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077   -0.3966    0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530   -2.1530   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646   -1.6070    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -0.8293    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571   -2.1743    0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8378    0.7272   -0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199   -0.7286   -1.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009   -2.4783   -1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7953   -3.1737    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353   -1.8480    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341    2.6359   -0.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755    2.2808    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0164    2.6823    1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238    4.1678    1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7258    3.4553   -0.3860 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  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9  4  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 11 26  1  0
M  END
Download

PDB for HMDB0040078 (5-Ethyl-2-methyl-4-propylthiazole)

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      -2.795   0.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.735  -1.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM   11  S   UNK     0       0.290  -0.290   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    7                                                            
CONECT    4    1    6                                                       
CONECT    5    2    9                                                       
CONECT    6    4    8                                                       
CONECT    7    3   10   11                                                  
CONECT    8    6    9   10                                                  
CONECT    9    5    8   11                                                  
CONECT   10    7    8                                                       
CONECT   11    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0040078 (5-Ethyl-2-methyl-4-propylthiazole)

COMPND    HMDB0040078
HETATM    1  C1  UNL     1       3.423  -1.336   0.397  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.949  -1.136   0.476  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.370  -0.284  -0.684  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.130  -0.175  -0.396  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.899  -1.212  -0.528  1.00  0.00           N  
HETATM    6  C5  UNL     1      -2.157  -1.143  -0.137  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.193  -2.254  -0.165  1.00  0.00           C  
HETATM    8  S1  UNL     1      -2.276   0.459   0.442  1.00  0.00           S  
HETATM    9  C7  UNL     1      -0.676   0.952   0.146  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.068   2.315   0.394  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.265   3.255   0.629  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.908  -0.397   0.091  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.653  -2.153  -0.317  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.765  -1.607   1.424  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.570  -0.829   1.453  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.457  -2.174   0.317  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.838   0.727  -0.516  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.620  -0.729  -1.622  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.401  -2.478  -1.206  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.795  -3.174   0.343  1.00  0.00           H  
HETATM   21  H10 UNL     1      -4.035  -1.848   0.428  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.534   2.636  -0.465  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.475   2.281   1.343  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.016   2.682   1.237  1.00  0.00           H  
HETATM   25  H14 UNL     1      -0.924   4.168   1.089  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.726   3.455  -0.386  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5    9    9
CONECT    5    6    6
CONECT    6    7    8
CONECT    7   19   20   21
CONECT    8    9
CONECT    9   10
CONECT   10   11   22   23
CONECT   11   24   25   26
END
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SMILES for HMDB0040078 (5-Ethyl-2-methyl-4-propylthiazole)

CCCC1=C(CC)SC(C)=N1
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INCHI for HMDB0040078 (5-Ethyl-2-methyl-4-propylthiazole)

InChI=1S/C9H15NS/c1-4-6-8-9(5-2)11-7(3)10-8/h4-6H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-Ethyl-2-methyl-4-propyl-1,3-thiazoleHMDB
5-Ethyl-2-methyl-4-propyl-thiazoleHMDB
Chemical FormulaC9H15NS
Average Molecular Weight169.287
Monoisotopic Molecular Weight169.092520175
IUPAC Name5-ethyl-2-methyl-4-propyl-1,3-thiazole
Traditional Name5-ethyl-2-methyl-4-propyl-1,3-thiazole
CAS Registry Number4276-67-9
SMILES
CCCC1=C(CC)SC(C)=N1
InChI Identifier
InChI=1S/C9H15NS/c1-4-6-8-9(5-2)11-7(3)10-8/h4-6H2,1-3H3
InChI KeyYTFYPHBAFRPICF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-Trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,4,5-trisubstituted thiazoles
Alternative Parents
Substituents
  • 2,4,5-trisubstituted 1,3-thiazole
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
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
PropertyValueSource
Water Solubility0.097 g/LALOGPS
logP4.16ALOGPS
logP3.12ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)3.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.11 m³·mol⁻¹ChemAxon
Polarizability20.22 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.47831661259
DarkChem[M-H]-135.71531661259
DeepCCS[M+H]+147.11830932474
DeepCCS[M-H]-143.16430932474
DeepCCS[M-2H]-180.47730932474
DeepCCS[M+Na]+156.15530932474
AllCCS[M+H]+135.732859911
AllCCS[M+H-H2O]+131.532859911
AllCCS[M+NH4]+139.732859911
AllCCS[M+Na]+140.832859911
AllCCS[M-H]-142.732859911
AllCCS[M+Na-2H]-144.432859911
AllCCS[M+HCOO]-146.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.9 minutes32390414
Predicted by Siyang on May 30, 202210.5405 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.75 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid44.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1171.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid328.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid129.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid184.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid72.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid365.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid319.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)104.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid824.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid309.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1055.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid264.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid215.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate333.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA353.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water75.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Ethyl-2-methyl-4-propylthiazoleCCCC1=C(CC)SC(C)=N11527.6Standard polar33892256
5-Ethyl-2-methyl-4-propylthiazoleCCCC1=C(CC)SC(C)=N11241.2Standard non polar33892256
5-Ethyl-2-methyl-4-propylthiazoleCCCC1=C(CC)SC(C)=N11205.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Ethyl-2-methyl-4-propylthiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f96-4900000000-f530ea67804b739aee962017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Ethyl-2-methyl-4-propylthiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methyl-4-propylthiazole 10V, Positive-QTOFsplash10-00di-0900000000-908c2351797c12c066bc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methyl-4-propylthiazole 20V, Positive-QTOFsplash10-00di-0900000000-dd86581771621a2c82bb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methyl-4-propylthiazole 40V, Positive-QTOFsplash10-0udl-9100000000-6ad1941881ce5d03bd562017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methyl-4-propylthiazole 10V, Negative-QTOFsplash10-014i-5900000000-3a8af0da5d0b7777cbef2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methyl-4-propylthiazole 20V, Negative-QTOFsplash10-014i-0900000000-10ae4fd55df3ff2e7bf22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methyl-4-propylthiazole 40V, Negative-QTOFsplash10-0a4i-9000000000-a9c8ad417f537e6f19b82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methyl-4-propylthiazole 10V, Positive-QTOFsplash10-00di-0900000000-01c00b3173b2f6e0b41c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methyl-4-propylthiazole 20V, Positive-QTOFsplash10-00b9-2900000000-eb2cf8b850407e3d4af12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methyl-4-propylthiazole 40V, Positive-QTOFsplash10-0gb9-9200000000-1bdb47df93d9d5b2f75f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methyl-4-propylthiazole 10V, Negative-QTOFsplash10-014i-0900000000-43fe237054efd24517712021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methyl-4-propylthiazole 20V, Negative-QTOFsplash10-014i-1900000000-58f95f493f103ff482232021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Ethyl-2-methyl-4-propylthiazole 40V, Negative-QTOFsplash10-046s-9800000000-5182cf3f99d47bdcc9412021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB019765
KNApSAcK IDNot Available
Chemspider ID511269
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound588155
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .