≥98%(HPLC) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature,Desiccated Ships Normal 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 | C1C(CN1CC2=CC(=C(C=C2)C3=NC4=C(S3)C=CC(=C4)CC5=CC=CC=C5F)F)C(=O)O |
|---|---|
| IUPAC Name | 1-[[3-fluoro-4-[5-[(2-fluorophenyl)methyl]-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid |
| InChIKey | GVXGVDIXINMAAL-UHFFFAOYSA-N |
| INCHI | 1S/C25H20F2N2O2S/c26-20-4-2-1-3-17(20)9-15-6-8-23-22(11-15)28-24(32-23)19-7-5-16(10-21(19)27)12-29-13-18(14-29)25(30)31/h1-8,10-11,18H,9,12-14H2,(H,30,31) |
| Isomeric SMILES | C1C(CN1CC2=CC(=C(C=C2)C3=NC4=C(S3)C=CC(=C4)CC5=CC=CC=C5F)F)C(=O)O |
| PubChem CID | 51346934 |
| Molecular Weight | 450.5 |
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 | Benzothiazoles |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzothiazoles |
| Alternative Parents | Benzylamines Phenylmethylamines Aralkylamines Azetidinecarboxylic acids Fluorobenzenes Aryl fluorides Heteroaromatic compounds Thiazoles Trialkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organofluorides |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | 1,3-benzothiazole - Benzylamine - Phenylmethylamine - Azetidinecarboxylic acid - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Azetidine - Amino acid - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Amine - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). |
| External Descriptors | Not available |
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| Solubility | Solvent:DMSO, Max Conc. mg/mL: 22.52, Max Conc. mM: 50 with gentle warming |
|---|---|
| Molecular Weight | 450.500 g/mol |
| XLogP3 | 3.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 6 |
| Exact Mass | 450.121 Da |
| Monoisotopic Mass | 450.121 Da |
| Topological Polar Surface Area | 81.700 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 664.000 |
| 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 |
