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6-Chloroimidazo[2,1-B]Thiazole-5-Carboxaldehyde
CAS: 23576-84-3 | C6H3ClN2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23576-84-3
Molecular Formula:
C6H3ClN2OS
Molecular Mass:
186.62 g/mol
Names and Synonyms:
6-Chloroimidazo[2,1-B]Thiazole-5-Carboxaldehyde
Imidazo[2,1-b]thiazole-5-carboxaldehyde, 6-chloro-
6-Chloroimidazo[2,1-b]thiazole-5-carboxaldehyde
NSC 315209
Identifiers:
SMILES:
O=Cc1c(Cl)nc2sccn12
InChI:
InChI=1S/C6H3ClN2OS/c7-5-4(3-10)9-1-2-11-6(9)8-5/h1-3H
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 | 186.62 g/mol | CAS Common Chemistry |
| 186.62300000000002 g/mol | RDKit | |
| 185.965461396 g/mol | RDKit | |
| Canonical SMILES | O=CC1=C(Cl)N=C2SC=CN21 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClN2OS/c7-5-4(3-10)9-1-2-11-6(9)8-5/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=ZUBBEEJDPFMKHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Chloroimidazo[2,1-b]thiazole-5-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.370000000000005 Ų | RDKit |
| LogP | 1.8616999999999997 | RDKit |
| Molar Refractivity | 43.4665 | RDKit |
