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4-Thiazolidinecarboxylic Acid
CAS: 444-27-9 | C4H7NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
444-27-9
Molecular Formula:
C4H7NO2S
Molecular Mass:
133.17 g/mol
Names and Synonyms:
4-Thiazolidinecarboxylic Acid
4-Thiazolidinecarboxylic acid
Timonacic
Hepalidine
Heparegene
γ-Thiaproline
Thioproline
Thiaproline
Heparegen
DL-4-Thiazolidinecarboxylic acid
(±)-4-Thiazolidinecarboxylic acid
DL-Thiaproline
Norgamen
ATC
Detoxepa
Tiazolidin
NSC 25855
Norgamem
1,3-Thiazolidine-4-carboxylic acid
1,3-Thiazolane-4-carboxylic acid
1,3-Thiazolidin-3-ium-4-carboxylate
T 4CA
4-Carboxythiazolidine
Thiazolidinecarboxylic acid
Identifiers:
SMILES:
O=C(O)C1CSCN1
InChI:
InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)
Key Properties
Melting Point
196.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.17 g/mol | CAS Common Chemistry |
| 133.17200000000003 g/mol | RDKit | |
| 133.019749464 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1NCSC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=DZLNHFMRPBPULJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196.5 °C | CAS Common Chemistry |
| Name | 4-Thiazolidinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | -0.2664999999999999 | RDKit |
| Molar Refractivity | 31.884499999999996 | RDKit |
