Hmdb loader
Survey

Showing metabocard for 2-methyl-1,3-thiazolidine-2-carboxamide (HMDB0062599)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 04:38:00 UTC
Update Date2023-02-21 17:31:02 UTC
HMDB IDHMDB0062599
Secondary Accession Numbers
  • HMDB62599
Metabolite Identification
Common Name2-methyl-1,3-thiazolidine-2-carboxamide
Description2-methyl-1,3-thiazolidine-2-carboxamide is classified as an alpha amino acid or an Alpha amino acid derivative. Alpha amino acids are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. 2-methyl-1,3-thiazolidine-2-carboxamide is considered to be soluble (in water) and relatively neutral
Structure
Data?1677000662
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062599 (2-methyl-1,3-thiazolidine-2-carboxamide)


  Mrv1652303231705372D          

  9  9  0  0  0  0            999 V2000
    0.0157    1.7274    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 N   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
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.5559    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0062599 (2-methyl-1,3-thiazolidine-2-carboxamide)

HMDB0062599
     RDKit          3D
2-methyl-1,3-thiazolidine-2-carboxamide
 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.9618   -1.5653    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244   -0.1979   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108    0.6839   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    0.2101   -0.5539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362    1.9792   -0.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179    0.2914    1.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317    0.6093    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -0.2395   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011   -0.5067   -1.3793 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -2.0380   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538   -2.1530    0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965   -1.5054    1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594   -0.7461   -0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    2.7995   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839    1.1508    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240    1.6819    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568    0.5264    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589   -1.2475    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621    0.2669   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
M  END
Download

3D SDF for HMDB0062599 (2-methyl-1,3-thiazolidine-2-carboxamide)


  Mrv1652303231705372D          

  9  9  0  0  0  0            999 V2000
    0.0157    1.7274    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 N   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
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.5559    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062599

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(NCCS1)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C5H10N2OS/c1-5(4(6)8)7-2-3-9-5/h7H,2-3H2,1H3,(H2,6,8)

> <INCHI_KEY>
JMAFWCZDYHKNPQ-UHFFFAOYSA-N

> <FORMULA>
C5H10N2OS

> <MOLECULAR_WEIGHT>
146.21

> <EXACT_MASS>
146.051384124

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
14.687446607737991

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-1,3-thiazolidine-2-carboximidic acid

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-2.159779352491477

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-5.030542569500688

> <JCHEM_PKA_STRONGEST_BASIC>
12.973549854011575

> <JCHEM_POLAR_SURFACE_AREA>
56.11

> <JCHEM_REFRACTIVITY>
48.75090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-1,3-thiazolidine-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062599 (2-methyl-1,3-thiazolidine-2-carboxamide)

HMDB0062599
     RDKit          3D
2-methyl-1,3-thiazolidine-2-carboxamide
 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.9618   -1.5653    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244   -0.1979   -0.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108    0.6839   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7179    0.2101   -0.5539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362    1.9792   -0.9280 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179    0.2914    1.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6317    0.6093    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -0.2395   -0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011   -0.5067   -1.3793 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -2.0380   -0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0538   -2.1530    0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965   -1.5054    1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9594   -0.7461   -0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968    2.7995   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839    1.1508    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7240    1.6819    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568    0.5264    1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589   -1.2475    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621    0.2669   -0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  3  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  2  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
M  END
Download

PDB for HMDB0062599 (2-methyl-1,3-thiazolidine-2-carboxamide)

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.614   4.689   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       3.597   2.904   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    6    7                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    2    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
Download

3D PDB for HMDB0062599 (2-methyl-1,3-thiazolidine-2-carboxamide)

COMPND    HMDB0062599
HETATM    1  C1  UNL     1      -0.962  -1.565   0.325  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.424  -0.198  -0.049  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.511   0.684  -0.520  1.00  0.00           C  
HETATM    4  N1  UNL     1      -2.718   0.210  -0.554  1.00  0.00           N  
HETATM    5  O1  UNL     1      -1.336   1.979  -0.928  1.00  0.00           O  
HETATM    6  N2  UNL     1       0.318   0.291   1.043  1.00  0.00           N  
HETATM    7  C4  UNL     1       1.632   0.609   0.756  1.00  0.00           C  
HETATM    8  C5  UNL     1       2.248  -0.239  -0.277  1.00  0.00           C  
HETATM    9  S1  UNL     1       0.801  -0.507  -1.379  1.00  0.00           S  
HETATM   10  H1  UNL     1      -1.359  -2.038  -0.574  1.00  0.00           H  
HETATM   11  H2  UNL     1      -0.054  -2.153   0.654  1.00  0.00           H  
HETATM   12  H3  UNL     1      -1.696  -1.505   1.160  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.959  -0.746  -0.271  1.00  0.00           H  
HETATM   14  H5  UNL     1      -1.397   2.800  -0.356  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.184   1.151   1.422  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.724   1.682   0.459  1.00  0.00           H  
HETATM   17  H8  UNL     1       2.257   0.526   1.694  1.00  0.00           H  
HETATM   18  H9  UNL     1       2.559  -1.247   0.052  1.00  0.00           H  
HETATM   19  H10 UNL     1       3.062   0.267  -0.817  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    6    9
CONECT    3    4    4    5
CONECT    4   13
CONECT    5   14
CONECT    6    7   15
CONECT    7    8   16   17
CONECT    8    9   18   19
END
Download

SMILES for HMDB0062599 (2-methyl-1,3-thiazolidine-2-carboxamide)

CC1(NCCS1)C(O)=N
Download

INCHI for HMDB0062599 (2-methyl-1,3-thiazolidine-2-carboxamide)

InChI=1S/C5H10N2OS/c1-5(4(6)8)7-2-3-9-5/h7H,2-3H2,1H3,(H2,6,8)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC5H10N2OS
Average Molecular Weight146.21
Monoisotopic Molecular Weight146.051384124
IUPAC Name2-methyl-1,3-thiazolidine-2-carboximidic acid
Traditional Name2-methyl-1,3-thiazolidine-2-carboximidic acid
CAS Registry NumberNot Available
SMILES
CC1(NCCS1)C(O)=N
InChI Identifier
InChI=1S/C5H10N2OS/c1-5(4(6)8)7-2-3-9-5/h7H,2-3H2,1H3,(H2,6,8)
InChI KeyJMAFWCZDYHKNPQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Thiazolidine
  • Carboxamide group
  • Primary carboxylic acid amide
  • Secondary aliphatic amine
  • Secondary amine
  • Thioether
  • Hemithioaminal
  • Dialkylthioether
  • Organoheterocyclic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organooxygen compound
  • Organic oxide
  • Amine
  • Carbonyl group
  • Organic oxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility58.2 g/lALOGPS
LogP-0.65ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1ALOGPS
logP-2.2ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)-5ChemAxon
pKa (Strongest Basic)12.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area56.11 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity48.75 m³·mol⁻¹ChemAxon
Polarizability14.69 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.94531661259
DarkChem[M-H]-124.35231661259
DeepCCS[M+H]+130.82130932474
DeepCCS[M-H]-128.6430932474
DeepCCS[M-2H]-165.030932474
DeepCCS[M+Na]+139.74130932474
AllCCS[M+H]+129.932859911
AllCCS[M+H-H2O]+125.532859911
AllCCS[M+NH4]+133.932859911
AllCCS[M+Na]+135.132859911
AllCCS[M-H]-129.332859911
AllCCS[M+Na-2H]-131.632859911
AllCCS[M+HCOO]-134.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-methyl-1,3-thiazolidine-2-carboxamideCC1(NCCS1)C(O)=N2319.6Standard polar33892256
2-methyl-1,3-thiazolidine-2-carboxamideCC1(NCCS1)C(O)=N1337.5Standard non polar33892256
2-methyl-1,3-thiazolidine-2-carboxamideCC1(NCCS1)C(O)=N1589.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-methyl-1,3-thiazolidine-2-carboxamide,1TMS,isomer #1CC1(C(=N)O[Si](C)(C)C)NCCS11558.1Semi standard non polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,1TMS,isomer #2CC1(C(=N)O)SCCN1[Si](C)(C)C1621.5Semi standard non polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,1TMS,isomer #3CC1(C(O)=N[Si](C)(C)C)NCCS11578.9Semi standard non polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,2TMS,isomer #1CC1(C(=N[Si](C)(C)C)O[Si](C)(C)C)NCCS11630.5Semi standard non polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,2TMS,isomer #1CC1(C(=N[Si](C)(C)C)O[Si](C)(C)C)NCCS11513.7Standard non polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,2TMS,isomer #1CC1(C(=N[Si](C)(C)C)O[Si](C)(C)C)NCCS12254.2Standard polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,2TMS,isomer #2CC1(C(=N)O[Si](C)(C)C)SCCN1[Si](C)(C)C1644.1Semi standard non polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,2TMS,isomer #2CC1(C(=N)O[Si](C)(C)C)SCCN1[Si](C)(C)C1560.6Standard non polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,2TMS,isomer #2CC1(C(=N)O[Si](C)(C)C)SCCN1[Si](C)(C)C2199.8Standard polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,2TMS,isomer #3CC1(C(O)=N[Si](C)(C)C)SCCN1[Si](C)(C)C1670.3Semi standard non polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,2TMS,isomer #3CC1(C(O)=N[Si](C)(C)C)SCCN1[Si](C)(C)C1499.4Standard non polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,2TMS,isomer #3CC1(C(O)=N[Si](C)(C)C)SCCN1[Si](C)(C)C2166.2Standard polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,3TMS,isomer #1CC1(C(=N[Si](C)(C)C)O[Si](C)(C)C)SCCN1[Si](C)(C)C1682.3Semi standard non polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,3TMS,isomer #1CC1(C(=N[Si](C)(C)C)O[Si](C)(C)C)SCCN1[Si](C)(C)C1579.7Standard non polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,3TMS,isomer #1CC1(C(=N[Si](C)(C)C)O[Si](C)(C)C)SCCN1[Si](C)(C)C1965.4Standard polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,1TBDMS,isomer #1CC1(C(=N)O[Si](C)(C)C(C)(C)C)NCCS11792.7Semi standard non polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,1TBDMS,isomer #2CC1(C(=N)O)SCCN1[Si](C)(C)C(C)(C)C1827.7Semi standard non polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,1TBDMS,isomer #3CC1(C(O)=N[Si](C)(C)C(C)(C)C)NCCS11788.2Semi standard non polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,2TBDMS,isomer #1CC1(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)NCCS12045.5Semi standard non polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,2TBDMS,isomer #1CC1(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)NCCS11860.2Standard non polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,2TBDMS,isomer #1CC1(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)NCCS12347.1Standard polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,2TBDMS,isomer #2CC1(C(=N)O[Si](C)(C)C(C)(C)C)SCCN1[Si](C)(C)C(C)(C)C2088.6Semi standard non polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,2TBDMS,isomer #2CC1(C(=N)O[Si](C)(C)C(C)(C)C)SCCN1[Si](C)(C)C(C)(C)C1930.9Standard non polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,2TBDMS,isomer #2CC1(C(=N)O[Si](C)(C)C(C)(C)C)SCCN1[Si](C)(C)C(C)(C)C2348.4Standard polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,2TBDMS,isomer #3CC1(C(O)=N[Si](C)(C)C(C)(C)C)SCCN1[Si](C)(C)C(C)(C)C2108.8Semi standard non polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,2TBDMS,isomer #3CC1(C(O)=N[Si](C)(C)C(C)(C)C)SCCN1[Si](C)(C)C(C)(C)C1932.2Standard non polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,2TBDMS,isomer #3CC1(C(O)=N[Si](C)(C)C(C)(C)C)SCCN1[Si](C)(C)C(C)(C)C2326.9Standard polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,3TBDMS,isomer #1CC1(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)SCCN1[Si](C)(C)C(C)(C)C2306.0Semi standard non polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,3TBDMS,isomer #1CC1(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)SCCN1[Si](C)(C)C(C)(C)C2099.6Standard non polar33892256
2-methyl-1,3-thiazolidine-2-carboxamide,3TBDMS,isomer #1CC1(C(=N[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)SCCN1[Si](C)(C)C(C)(C)C2254.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-methyl-1,3-thiazolidine-2-carboxamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6x-9300000000-21aa4a25439d91cb44d72017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-methyl-1,3-thiazolidine-2-carboxamide GC-MS (1 TMS) - 70eV, Positivesplash10-0v6r-9610000000-f93b5037107b452629df2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-methyl-1,3-thiazolidine-2-carboxamide 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 - 2-methyl-1,3-thiazolidine-2-carboxamide 10V, Positive-QTOFsplash10-0002-0900000000-478e39a5270312f216a32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl-1,3-thiazolidine-2-carboxamide 20V, Positive-QTOFsplash10-0udi-0900000000-61ec9864af37fb3d0efe2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl-1,3-thiazolidine-2-carboxamide 40V, Positive-QTOFsplash10-0006-9000000000-2dfb8f13bcb055e42c4d2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl-1,3-thiazolidine-2-carboxamide 10V, Negative-QTOFsplash10-014i-1900000000-8a8f4fb45831fa643b2f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl-1,3-thiazolidine-2-carboxamide 20V, Negative-QTOFsplash10-0udi-5900000000-a1157a5db59faeb51d6a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl-1,3-thiazolidine-2-carboxamide 40V, Negative-QTOFsplash10-0pc3-9200000000-6dc2ff3da3e4026affaf2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl-1,3-thiazolidine-2-carboxamide 10V, Positive-QTOFsplash10-0udj-0900000000-fbbebfd0bf007ebedbc12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl-1,3-thiazolidine-2-carboxamide 20V, Positive-QTOFsplash10-0udi-7900000000-d3413dbc0198f60310032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl-1,3-thiazolidine-2-carboxamide 40V, Positive-QTOFsplash10-0pb9-9100000000-ced7117504eed43faa612021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl-1,3-thiazolidine-2-carboxamide 10V, Negative-QTOFsplash10-0002-0900000000-d11c901803611b0c5a542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl-1,3-thiazolidine-2-carboxamide 20V, Negative-QTOFsplash10-0002-7900000000-10925621405ff9e3e2e22021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-methyl-1,3-thiazolidine-2-carboxamide 40V, Negative-QTOFsplash10-0006-9000000000-9a6eb11c0ac5900d88c62021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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+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 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 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 Compound518692
PDB IDNot Available
ChEBI ID84282
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