ChemFOnt: Showing chemical card for 2-Thiothiazolidine-4-carboxylic acid (CFc000022664)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:15:04 UTC

Chemfont ID

CFc000022664

Molecule Identification

Common Name

2-Thiothiazolidine-4-carboxylic acid

Definition

2-thiothiazolidine-4-carboxylic acid belongs to the family of Thiazolidinethiones. These are heterocyclic compounds containing a thiazolidinethione ring which bears one thioketone group.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(4R)-2-Thioxo-4-thiazolidinecarboxylic acid	ChEBI
(4R)-5-Carboxythiazolidine-2-thione	ChEBI
(R)-(-)-2-Thioxo-4-thiazolidinecarboxylic acid	ChEBI
(4R)-2-Thioxo-4-thiazolidinecarboxylate	Generator
(R)-(-)-2-Thioxo-4-thiazolidinecarboxylate	Generator
2-Thiothiazolidine-4-carboxylate	Generator
2-Thioxothiazolidine-4-carboxylic acid	HMDB
Raphanusamate	HMDB

Chemical Formula

C₄H₅NO₂S₂

Average Molecular Weight

163.218

Monoisotopic Molecular Weight

162.976169789

IUPAC Name

(4R)-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid

Traditional Name

(4R)-2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid

CAS Registry Number

20933-67-9

SMILES

[H][C@]1(CSC(S)=N1)C(O)=O

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

InChI Key

SQUOCHQOQMZGQP-REOHCLBHSA-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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Thiazolidinethione
Cyclic dithiocarbamic acid ester
Thiazolidine
Dithiocarbamic acid ester
Carboxylic acid
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0041805)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	2.64 g/L	ALOGPS
logP	0.94	ALOGPS
logP	1.16	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.39	ChemAxon
pKa (Strongest Basic)	0.43	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.66 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	37.99 m³·mol⁻¹	ChemAxon
Polarizability	14.67 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0041805

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB111665

KNApSAcK ID

C00057720

Chemspider ID

2299943

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3035791

PDB ID

Not Available

ChEBI ID

136957

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Thiothiazolidine-4-carboxylic acid (CFc000022664)

MOL for CFc000022664 (2-Thiothiazolidine-4-carboxylic acid)

3D MOL for CFc000022664 (2-Thiothiazolidine-4-carboxylic acid)

3D SDF for CFc000022664 (2-Thiothiazolidine-4-carboxylic acid)

3D-SDF for CFc000022664 (2-Thiothiazolidine-4-carboxylic acid)

PDB for CFc000022664 (2-Thiothiazolidine-4-carboxylic acid)

3D PDB for CFc000022664 (2-Thiothiazolidine-4-carboxylic acid)

SMILES for CFc000022664 (2-Thiothiazolidine-4-carboxylic acid)

INCHI for CFc000022664 (2-Thiothiazolidine-4-carboxylic acid)

Structure for CFc000022664 (2-Thiothiazolidine-4-carboxylic acid)

3D Structure for CFc000022664 (2-Thiothiazolidine-4-carboxylic acid)