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Molecule
6-Chloroimidazo[2,1-B]Thiazole-5-Carboxaldehyde
CAS: 23576-84-3 · C6H3ClN2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23576-84-3
- Molecular Formula
- C6H3ClN2OS
- Molecular Mass
- 186.62 g/mol
Identifiers
CAS Registry Number
23576-84-3
SMILES
O=Cc1c(Cl)nc2sccn12
InChI Key
ZUBBEEJDPFMKHA-UHFFFAOYSA-N
InChI
InChI=1S/C6H3ClN2OS/c7-5-4(3-10)9-1-2-11-6(9)8-5/h1-3H
Names and Synonyms
- 6-Chloroimidazo[2,1-B]Thiazole-5-Carboxaldehyde Systematic Name
- Imidazo[2,1-b]thiazole-5-carboxaldehyde, 6-chloro- Synonym
- 6-Chloroimidazo[2,1-b]thiazole-5-carboxaldehyde Synonym
- NSC 315209 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.62 g/mol | CAS Common Chemistry |
| 186.62300000000002 g/mol | RDKit | |
| 186.623 g/mol | RDKit | |
| 187.498 g/mol | chempirical lib | |
| 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 |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.370000000000005 Ų | RDKit |
| 34.37 Ų | RDKit | |
| LogP | 1.8616999999999997 | RDKit |
| 1.8617 | RDKit | |
| Molar Refractivity | 43.4665 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 185.965461396 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 186.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3ClN2OS.
