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2-(2-Thienyl)-4-Thiazolidinecarboxylic Acid
CAS: 32451-19-7 | C8H9NO2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
32451-19-7
Molecular Formula:
C8H9NO2S2
Molecular Mass:
215.30 g/mol
Names and Synonyms:
2-(2-Thienyl)-4-Thiazolidinecarboxylic Acid
4-Thiazolidinecarboxylic acid, 2-(2-thienyl)-
2-(2-Thienyl)-4-thiazolidinecarboxylic acid
2-(2-Thienyl)-L-thiazolidine-4-carboxylic acid
NSC 522095
NSC 83229
2-(Thiophen-2-yl)-1,3-thiazolidine-4-carboxylic acid
2-Thien-2-yl-1,3-thiazolidine-4-carboxylic acid
2-Thiophen-2-yl-thiazolidine-4-carboxylic acid
2-Thiophen-2-yl-1,3-thiazolidine-4-carboxylic acid
Identifiers:
SMILES:
O=C(O)C1CSC(c2cccs2)N1
InChI:
InChI=1S/C8H9NO2S2/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-3,5,7,9H,4H2,(H,10,11)
Key Properties
Melting Point
145-146 °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 | 215.30 g/mol | CAS Common Chemistry |
| 215.29900000000006 g/mol | RDKit | |
| 215.007470528 g/mol | RDKit | |
| 215.299 g/mol | RDKit | |
| 304.119 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1NC(SC1)C=2SC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2S2/c10-8(11)5-4-13-7(9-5)6-2-1-3-12-6/h1-3,5,7,9H,4H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ZUDFHYZUQCNUJF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-146 °C | CAS Common Chemistry |
| Name | 2-(2-Thienyl)-4-thiazolidinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| 12 | chempirical lib | |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | chempirical lib | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| 0 | chempirical lib | |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| 74.63 Ų | chempirical lib | |
| LogP | 1.5363 | RDKit |
| 1.49 | chempirical lib | |
| Molar Refractivity | 54.07750000000002 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| 0.57 | chempirical lib |
