2-Thioxothiazolidine-4-carboxylic acid
PubChem CID: 3034757
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| Compound Synonyms | 2-THIOXOTHIAZOLIDINE-4-CARBOXYLIC ACID, 20933-67-9, 2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid, 4-Thiazolidinecarboxylic acid, 2-thioxo-, Thiazolidine-2-thione-4-carboxylic Acid, (R)-2-Thioxothiazolidine-4-carboxylic acid, 2-Thioxo-4-thiazolidinecarboxylic acid, 2-Thiothiazolidine-4-carboxylic acid, 4-carboxythiazolidine-2-thione, SCHEMBL3892885, DTXSID20943223, CHEBI:166452, 2-mercaptothiazoline-4-carboxylic acid, 2-thiazolidinethione-4-carboxylic acid, AKOS002298899, AKOS016328777, SB45095, (R)-2-Thioxo-4-thiazolidinecarboxylic Acid, (R)-Thiazolidine-2-thione-4-carboxylic Acid, VU0421976-2, 2-Thioxo-1,3-thiazolidine-4-carboxylic acid #, 2-sulanylidene-1,3-thiazolidine-4-carboxylic acid, F3339-0170 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | OC=O)CCSC=S)N5 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Isolated from etiolated seedlings of Raphanus sativus variety hortensis (Japanese radish Daikon). Raphanusamic acid is found in brassicas. |
| Scaffold Graph Node Level | SC1NCCS1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 159.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-sulfanylidene-1,3-thiazolidine-4-carboxylic acid |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.5 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H5NO2S2 |
| Scaffold Graph Node Bond Level | S=C1NCCS1 |
| Inchi Key | SQUOCHQOQMZGQP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (4R)-(-)-2-Thioxo-4-thiazolidinecarboxylic acid, (R)-(-)-2-Thioxo-4-thiazolidinecarboxylic acid, Raphanusamic acid, Raphanusamate, (4R)-(-)-2-thioxo-4-Thiazolidinecarboxylic acid, (R)-(-)-2-thioxo-4-Thiazolidinecarboxylic acid, 2-Sulfanyl-4,5-dihydro-1,3-thiazole-4-carboxylate, 2-Sulphanyl-4,5-dihydro-1,3-thiazole-4-carboxylate, 2-Sulphanyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid, 2-thioxo thiazolidine-4-carboxylic acid, 2-thioxothiazolidine-4-carboxylic acid, 2-thioxothioazolidine-4-carboxylic acid |
| Substituent Name | Alpha-amino acid or derivatives, Meta-thiazoline, Azacycle, Organoheterocyclic compound, Organic 1,3-dipolar compound, Propargyl-type 1,3-dipolar organic compound, Thioether, Monocarboxylic acid or derivatives, Carboxylic acid, Hydrocarbon derivative, Organosulfur compound, Organooxygen compound, Organonitrogen compound, Carbonyl group, Aliphatic heteromonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, S=C1NCCS1 |
| Compound Name | 2-Thioxothiazolidine-4-carboxylic acid |
| Kingdom | Organic compounds |
| Exact Mass | 162.976 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.976 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 163.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C4H5NO2S2/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7) |
| Smiles | C1C(NC(=S)S1)C(=O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alpha amino acids and derivatives |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Raphanus Raphanistrum (Plant) Rel Props:Reference:ISBN:9788185042114