Identification

PhytoHub ID
PHUB002432
Name
2-thiothiazolidine-4-carboxylic acid
Systematic Name
(4R)-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid
Synonyms
  • (4R)-(-)-2-Thioxo-4-thiazolidinecarboxylic acid
  • (4R)-2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid
  • (4R)-2-Thioxo-1,3-thiazolidine-4-carboxylic acid
  • Raphanusamic acid
CAS Number
98169-56-3
Average Mass
163.21
Monoisotopic Mass
162.976170753
Chemical Formula
C4H5NO2S2
IUPAC Name
(4R)-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
InChI Key
SQUOCHQOQMZGQP-REOHCLBHSA-N
InChI Identifier
InChI=1S/C4H5NO2S2/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/t2-/m0/s1
SMILES
[H][C@]1(CSC(S)=N1)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.64e+00 g/l
LogS (ALOGPS)
-1.79
LogP (ALOGPS)
0.94
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
49.66
Refractivity
37.9947
Polarizability
14.666887809268525
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
0.4302857894759816
pKa (strongest acidic)
3.3899649321049816
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
N-containing compound metabolites
Class
Glucosinolate and isothiocyanate metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
GlucoraphaninN-containing compoundsGlucosinolatesNot AvailableShow Food Phytochemical

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Carboxylic acids and derivatives
Super-class
Organic acids and derivatives
Sub-class
Amino acids, peptides, and analogues
Direct Parent Name
Alpha amino acids and derivatives
Alternative Parent Names
["Azacyclic compounds", "Carbonyl compounds", "Carboxylic acids", "Cyclic dithiocarbamic acid esters", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Organosulfur compounds", "Thiazolidinethiones"]
External Descriptor Annotations
Not Available
Substituent Names
["Aliphatic heteromonocyclic compound", "Alpha-amino acid or derivatives", "Azacycle", "Carbonyl group", "Carboxylic acid", "Cyclic dithiocarbamic acid ester", "Dithiocarbamic acid ester", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Organosulfur compound", "Thiazolidine", "Thiazolidinethione"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
BroccoliVegetables, Cabbages PublicationsShow

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
GlucoraphaninBroccoliVegetables, Cabbages PublicationsShow
GlucoraphaninBroccoli sproutsVegetables, CabbagesShow
GlucoraphaninBrussel sproutsVegetables, Cabbages PublicationsShow
GlucoraphaninCabbage, redVegetables, Cabbages PublicationsShow
GlucoraphaninCauliflowerVegetables, Cabbages PublicationsShow
GlucoraphaninRocket saladVegetables, Leaf vegetables PublicationsShow
GlucoraphaninSwede (Rutabaga)Vegetables, Root vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Glucoraphanin 2-thiothiazolidine-4-carboxylic acidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC4H5NO2S2162.976170753 Detailed Intervention Studies

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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