for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
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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 | CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N3C(=C(SC3=S)C4=C5C=CC=CC5=NC4=O)O |
|---|---|
| IUPAC Name | 3-[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]indol-2-one |
| InChIKey | SBRLCGSGWYXORV-UHFFFAOYSA-N |
| INCHI | 1S/C22H16N4O3S2/c1-12-17(20(28)26(24(12)2)13-8-4-3-5-9-13)25-21(29)18(31-22(25)30)16-14-10-6-7-11-15(14)23-19(16)27/h3-11,29H,1-2H3 |
| Molecular Weight | 448.500 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azoles |
| Subclass | Pyrazoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpyrazoles |
| Alternative Parents | Alpha amino acids and derivatives Indoles and derivatives Benzene and substituted derivatives Vinylogous amides Thiazolines Thiazoles Secondary ketimines Pyrazolines Heteroaromatic compounds Dithiocarbamic acid esters N-acylimines Lactams Sulfenyl compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenylpyrazole - Alpha-amino acid or derivatives - Indole or derivatives - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Dithiocarbamic acid ester - Vinylogous amide - Meta-thiazoline - Thiazole - Secondary ketimine - Pyrazoline - N-acylimine - Lactam - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Sulfenyl compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. |
| External Descriptors | Not available |
| Molecular Weight | 448.500 g/mol |
|---|---|
| XLogP3 | 3.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Exact Mass | 448.066 Da |
| Monoisotopic Mass | 448.066 Da |
| Topological Polar Surface Area | 134.000 Ų |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 1110.000 |
| 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 |
