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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 Weight:
133.17200000000003 g/mol
Names and Synonyms:
4-Thiazolidinecarboxylic Acid
Thiazolidinecarboxylic acid
4-Carboxythiazolidine
T 4CA
1,3-Thiazolidin-3-ium-4-carboxylate
1,3-Thiazolane-4-carboxylic acid
1,3-Thiazolidine-4-carboxylic acid
Norgamem
NSC 25855
Tiazolidin
Detoxepa
ATC
Norgamen
DL-Thiaproline
(±)-4-Thiazolidinecarboxylic acid
DL-4-Thiazolidinecarboxylic acid
Heparegen
Thiaproline
Thioproline
γ-Thiaproline
Heparegene
Hepalidine
Timonacic
4-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)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 133.17200000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.019749464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.33 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.2664999999999999 | RDKit |
| molecular_mass | 133.17 g/mol | Legacy Database |
| cas-canonical-smile | O=C(O)C1NCSC1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=DZLNHFMRPBPULJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 196.5 °C None | Legacy Database |
| cas-name | 4-Thiazolidinecarboxylic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.884499999999996 | RDKit |
