2-thiothiazolidine-4-carboxylic acid
Showing entry for 2-thiothiazolidine-4-carboxylic acid
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
Structure for 2-thiothiazolidine-4-carboxylic acid
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
External Links
- PubChem
- 3035791
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 Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Glucoraphanin | N-containing compounds | Glucosinolates | Not Available | Show Food Phytochemical |
| Sulforaphane | N-containing compounds | Isothiocyanates | Not Available | Show Food Phytochemical |
| Broccoli glucosinolates | N-containing compounds | Glucosinolates | Not Available | Show 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 Phytohub
Food Sources
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found