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Molecule
4-Methyl-2-(Pyridin-3-Yl)Thiazole-5-Carboxylic Acid
CAS: 39091-01-5 · C10H8N2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39091-01-5
- Molecular Formula
- C10H8N2O2S
- Molecular Mass
- 220.25 g/mol
Identifiers
CAS Registry Number
39091-01-5
SMILES
Cc1nc(-c2cccnc2)sc1C(=O)O
InChI Key
CJLQNROYBZEUGH-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-Methyl-2-(Pyridin-3-Yl)Thiazole-5-Carboxylic Acid Synonym
- 5-Thiazolecarboxylic acid, 4-methyl-2-(3-pyridinyl)- Synonym
- 4-Methyl-2-(3-pyridinyl)-5-thiazolecarboxylic acid Synonym
- 4-Methyl-2-(3-pyridyl)thiazole-5-carboxylic acid Synonym
- 2-(3-Pyridyl)-4-methylthiazole-5-carboxylic acid Synonym
- 2-(3-Pyridinyl)-4-methylthiazole-5-carboxylic acid Synonym
- 4-Methyl-2-(pyridin-3-yl)thiazole-5-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.25 g/mol | CAS Common Chemistry |
| 220.253 g/mol | RDKit | |
| 222.139 g/mol | chempirical lib | |
| 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 |
| 62.02 Ų | chempirical lib | |
| LogP | 2.21172 | RDKit |
| 2.2117 | RDKit | |
| Molar Refractivity | 57.04130000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 220.030648496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 220.25 g/mol. Edit any field — others recompute live.
