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4-Methyl-2-(Pyridin-3-Yl)Thiazole-5-Carboxylic Acid
CAS: 39091-01-5 | C10H8N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39091-01-5
Molecular Formula:
C10H8N2O2S
Molecular Mass:
220.25 g/mol
Names and Synonyms:
4-Methyl-2-(Pyridin-3-Yl)Thiazole-5-Carboxylic Acid
5-Thiazolecarboxylic acid, 4-methyl-2-(3-pyridinyl)-
4-Methyl-2-(3-pyridinyl)-5-thiazolecarboxylic acid
4-Methyl-2-(3-pyridyl)thiazole-5-carboxylic acid
2-(3-Pyridyl)-4-methylthiazole-5-carboxylic acid
2-(3-Pyridinyl)-4-methylthiazole-5-carboxylic acid
4-Methyl-2-(pyridin-3-yl)thiazole-5-carboxylic acid
Identifiers:
SMILES:
Cc1nc(-c2cccnc2)sc1C(=O)O
InChI:
InChI=1S/C10H8N2O2S/c1-6-8(10(13)14)15-9(12-6)7-3-2-4-11-5-7/h2-5H,1H3,(H,13,14)
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 | 220.25 g/mol | CAS Common Chemistry |
| 220.253 g/mol | RDKit | |
| 220.030648496 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1SC(=NC1C)C=2C=NC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2O2S/c1-6-8(10(13)14)15-9(12-6)7-3-2-4-11-5-7/h2-5H,1H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=CJLQNROYBZEUGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methyl-2-(pyridin-3-yl)thiazole-5-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.08 Ų | RDKit |
| LogP | 2.21172 | RDKit |
| Molar Refractivity | 57.04130000000002 | RDKit |
