Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™,≥97% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C,Argon charged 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.
| ALogP | 3.7 |
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| Canonical Smiles | C1CCN(C1)CCCCNC(=O)NC2=C(C(=NS2)OCC3=C(C=C(C=C3F)Br)F)C(=O)N |
|---|---|
| IUPAC Name | 3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide |
| InChIKey | HXHAJRMTJXHJJZ-UHFFFAOYSA-N |
| INCHI | 1S/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30) |
| Isomeric SMILES | C1CCN(C1)CCCCNC(=O)NC2=C(C(=NS2)OCC3=C(C=C(C=C3F)Br)F)C(=O)N |
| Alternate CAS | 252003-71-7: 2805804-54-8 |
| Molecular Weight | 532.42 |
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 | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Thiazoles |
| Intermediate Tree Nodes | Thiazolecarboxylic acids and derivatives |
| Direct Parent | Thiazolecarboxamides |
| Alternative Parents | Alkyl aryl ethers Fluorobenzenes Bromobenzenes Aryl bromides N-alkylpyrrolidines Aryl fluorides Vinylogous amides Heteroaromatic compounds Ureas Trialkylamines Primary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organobromides Organofluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Thiazolecarboxamide - Alkyl aryl ether - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - N-alkylpyrrolidine - Heteroaromatic compound - Vinylogous amide - Pyrrolidine - Amino acid or derivatives - Urea - Carboxamide group - Tertiary aliphatic amine - Tertiary amine - Primary carboxylic acid amide - Ether - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Amine - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as thiazolecarboxamides. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid amide group. |
| External Descriptors | Not available |
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| Sensitivity | Moisture sensitive |
|---|---|
| Molecular Weight | 532.400 g/mol |
| XLogP3 | 3.700 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 10 |
| Exact Mass | 531.075 Da |
| Monoisotopic Mass | 531.075 Da |
| Topological Polar Surface Area | 138.000 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 622.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| 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 |
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