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Molecule
4-Thiazolecarboxylic Acid, 2-Amino-5-Bromo-, Methyl Ester
CAS: 850429-60-6 · C5H5BrN2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 850429-60-6
- Molecular Formula
- C5H5BrN2O2S
- Molecular Mass
- 237.08 g/mol
Identifiers
CAS Registry Number
850429-60-6
SMILES
COC(=O)c1[nH]c(=N)sc1Br
InChI Key
KVUHCAXYWHQFLW-UHFFFAOYSA-N
InChI
InChI=1S/C5H5BrN2O2S/c1-10-4(9)2-3(6)11-5(7)8-2/h1H3,(H2,7,8)
Names and Synonyms
- 4-Thiazolecarboxylic Acid, 2-Amino-5-Bromo-, Methyl Ester Systematic Name
- 4-Thiazolecarboxylic acid, 2-amino-5-bromo-, methyl ester Synonym
- Methyl 2-amino-5-bromothiazole-4-carboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 237.08 g/mol | CAS Common Chemistry |
| 237.078 g/mol | RDKit | |
| 237.956 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC)C=1N=C(SC1Br)N | CAS Common Chemistry |
| InChI | InChI=1S/C5H5BrN2O2S/c1-10-4(9)2-3(6)11-5(7)8-2/h1H3,(H2,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=KVUHCAXYWHQFLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Thiazolecarboxylic acid, 2-amino-5-bromo-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.94 Ų | RDKit |
| LogP | 1.1047700000000003 | RDKit |
| 1.1048 | RDKit | |
| Molar Refractivity | 43.563900000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 235.9255105 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 237.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5BrN2O2S.
