≥98%(HPLC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CC(CO)NC1=NC(=NC2=C1SC(=O)N2)SCC3=C(C(=CC=C3)Cl)F |
|---|---|
| IUPAC Name | 5-[(3-chloro-2-fluorophenyl)methylsulfanyl]-7-[[(2R)-1-hydroxypropan-2-yl]amino]-3H-[1,3]thiazolo[4,5-d]pyrimidin-2-one |
| InChIKey | KHTUORKUWBDRBX-SSDOTTSWSA-N |
| INCHI | 1S/C15H14ClFN4O2S2/c1-7(5-22)18-12-11-13(21-15(23)25-11)20-14(19-12)24-6-8-3-2-4-9(16)10(8)17/h2-4,7,22H,5-6H2,1H3,(H2,18,19,20,21,23)/t7-/m1/s1 |
| Isomeric SMILES | C[C@H](CO)NC1=NC(=NC2=C1SC(=O)N2)SCC3=C(C(=CC=C3)Cl)F |
| PubChem CID | 11858154 |
| Molecular Weight | 400.88 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organosulfur compounds |
| Class | Thioethers |
| Subclass | Aryl thioethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aryl thioethers |
| Alternative Parents | Alkylarylthioethers Aminopyrimidines and derivatives Chlorobenzenes Fluorobenzenes Aryl chlorides Aryl fluorides Imidolactams Thiazoles Heteroaromatic compounds Azacyclic compounds Sulfenyl compounds Organic oxides Organochlorides Organofluorides Primary alcohols Amines Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Aryl thioether - Aminopyrimidine - Alkylarylthioether - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrimidine - Heteroaromatic compound - Azole - Thiazole - Azacycle - Organoheterocyclic compound - Sulfenyl compound - Organohalogen compound - Organooxygen compound - Primary alcohol - Organic nitrogen compound - Amine - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. |
| External Descriptors | Not available |
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| Solubility | Solvent:DMSO, Max Conc. mg/mL: 40.09, Max Conc. mM: 100 |
|---|---|
| Molecular Weight | 400.900 g/mol |
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 6 |
| Exact Mass | 400.023 Da |
| Monoisotopic Mass | 400.023 Da |
| Topological Polar Surface Area | 138.000 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 481.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
