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Showing metabocard for 4-methyl-3-thiazoline (HMDB0303838)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 05:01:51 UTC
Update Date2021-09-24 05:01:51 UTC
HMDB IDHMDB0303838
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-methyl-3-thiazoline
Description4-methyl-2,5-dihydro-1,3-thiazole belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms. Based on a literature review very few articles have been published on 4-methyl-2,5-dihydro-1,3-thiazole.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303838 (4-methyl-3-thiazoline)


  Mrv1533007131513572D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    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
    0.1553   -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
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
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3D MOL for HMDB0303838 (4-methyl-3-thiazoline)

HMDB0303838
     RDKit          3D
4-methyl-3-thiazoline
 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.7215   -0.4036   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123   -0.1309   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341   -0.8920   -0.3402 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -0.6311    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427    0.6694    1.3784 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556    1.1113    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3976   -0.6408    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269    0.5073   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276   -1.2249   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   -1.4843    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -0.1475   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097    1.9903   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    1.2768    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  4 10  1  0
  4 11  1  0
  6 12  1  0
  6 13  1  0
M  END
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3D SDF for HMDB0303838 (4-methyl-3-thiazoline)


  Mrv1533007131513572D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    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
    0.1553   -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
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303838

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=NCSC1

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NS/c1-4-2-6-3-5-4/h2-3H2,1H3

> <INCHI_KEY>
DTYOLYPNFSSEGO-UHFFFAOYSA-N

> <FORMULA>
C4H7NS

> <MOLECULAR_WEIGHT>
101.17

> <EXACT_MASS>
101.029920403

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.845718446447155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.67

> <JCHEM_LOGP>
0.4300241986666664

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.59701390574348

> <JCHEM_POLAR_SURFACE_AREA>
12.36

> <JCHEM_REFRACTIVITY>
28.8037

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0303838 (4-methyl-3-thiazoline)

HMDB0303838
     RDKit          3D
4-methyl-3-thiazoline
 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.7215   -0.4036   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123   -0.1309   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341   -0.8920   -0.3402 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -0.6311    0.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427    0.6694    1.3784 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556    1.1113    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3976   -0.6408    0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269    0.5073   -1.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276   -1.2249   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369   -1.4843    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -0.1475   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097    1.9903   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    1.2768    1.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  4 10  1  0
  4 11  1  0
  6 12  1  0
  6 13  1  0
M  END
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PDB for HMDB0303838 (4-methyl-3-thiazoline)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   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       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
HETATM    6  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    4    6                                                       
CONECT    3    5    6                                                       
CONECT    4    1    2    5                                                  
CONECT    5    3    4                                                       
CONECT    6    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for HMDB0303838 (4-methyl-3-thiazoline)

COMPND    HMDB0303838
HETATM    1  C1  UNL     1      -1.722  -0.404  -0.646  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.312  -0.131  -0.140  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.634  -0.892  -0.340  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.917  -0.631   0.128  1.00  0.00           C  
HETATM    5  S1  UNL     1       1.543   0.669   1.378  1.00  0.00           S  
HETATM    6  C4  UNL     1      -0.056   1.111   0.632  1.00  0.00           C  
HETATM    7  H1  UNL     1      -2.398  -0.641   0.201  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.127   0.507  -1.129  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.728  -1.225  -1.390  1.00  0.00           H  
HETATM   10  H4  UNL     1       2.437  -1.484   0.601  1.00  0.00           H  
HETATM   11  H5  UNL     1       2.540  -0.147  -0.676  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.110   1.990  -0.016  1.00  0.00           H  
HETATM   13  H7  UNL     1      -0.839   1.277   1.396  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    3    6
CONECT    3    4
CONECT    4    5   10   11
CONECT    5    6
CONECT    6   12   13
END
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SMILES for HMDB0303838 (4-methyl-3-thiazoline)

CC1=NCSC1
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INCHI for HMDB0303838 (4-methyl-3-thiazoline)

InChI=1S/C4H7NS/c1-4-2-6-3-5-4/h2-3H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC4H7NS
Average Molecular Weight101.17
Monoisotopic Molecular Weight101.029920403
IUPAC Name4-methyl-2,5-dihydro-1,3-thiazole
Traditional Name4-methyl-2,5-dihydro-1,3-thiazole
CAS Registry NumberNot Available
SMILES
CC1=NCSC1
InChI Identifier
InChI=1S/C4H7NS/c1-4-2-6-3-5-4/h2-3H2,1H3
InChI KeyDTYOLYPNFSSEGO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolines
Sub ClassThiazolines
Direct ParentThiazolines
Alternative Parents
Substituents
  • Meta-thiazoline
  • Ketimine
  • Azacycle
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Thioether
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Imine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot 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
PropertyValueSource
logP0.67ALOGPS
logP0.43ChemAxon
logS-1.2ALOGPS
pKa (Strongest Basic)5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity28.8 m³·mol⁻¹ChemAxon
Polarizability10.85 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+117.22332859911
AllCCS[M+H-H2O]+112.19532859911
AllCCS[M+Na]+123.27932859911
AllCCS[M+NH4]+121.92132859911
AllCCS[M-H]-125.06232859911
AllCCS[M+Na-2H]-128.87232859911
AllCCS[M+HCOO]-133.07332859911
DeepCCS[M+H]+127.66530932474
DeepCCS[M-H]-125.60330932474
DeepCCS[M-2H]-161.1330932474
DeepCCS[M+Na]+135.70430932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methyl-3-thiazoline 10V, Positive-QTOFsplash10-0udi-2900000000-2ffd1906518facb771d62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methyl-3-thiazoline 20V, Positive-QTOFsplash10-0udi-2900000000-8494fc17119874e87d472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methyl-3-thiazoline 40V, Positive-QTOFsplash10-0kou-9000000000-3177c2fbd90a5545ab5a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methyl-3-thiazoline 10V, Negative-QTOFsplash10-0udi-7900000000-af132b2dd15a78186cb32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methyl-3-thiazoline 20V, Negative-QTOFsplash10-00di-9000000000-ecb60f36cfb19ca7b8622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methyl-3-thiazoline 40V, Negative-QTOFsplash10-0089-9000000000-4b427514a8a28b7c09692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methyl-3-thiazoline 10V, Negative-QTOFsplash10-0ue9-6900000000-1d401623da7e2d7de5d42021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methyl-3-thiazoline 20V, Negative-QTOFsplash10-001i-9100000000-607ea708839cbfceaad82021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methyl-3-thiazoline 40V, Negative-QTOFsplash10-001i-9000000000-d05cc1bcb8dd377c7b5b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methyl-3-thiazoline 10V, Positive-QTOFsplash10-0udi-0900000000-065684171d87c39ffefa2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methyl-3-thiazoline 20V, Positive-QTOFsplash10-0udi-9600000000-0b02d0893da22af08ed72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-methyl-3-thiazoline 40V, Positive-QTOFsplash10-052f-9000000000-190ebb0e464e9f6133412021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB029647
KNApSAcK IDC00054150
Chemspider ID459097
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available