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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 | C1=CC=C(C=C1)C2=CSC(=N2)NC(=O)CCN3C(=O)C4=CC=CC5=C4C(=CC=C5)C3=O |
|---|---|
| IUPAC Name | 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide |
| InChIKey | KGFKWLMVPNFLCH-UHFFFAOYSA-N |
| INCHI | 1S/C24H17N3O3S/c28-20(26-24-25-19(14-31-24)15-6-2-1-3-7-15)12-13-27-22(29)17-10-4-8-16-9-5-11-18(21(16)17)23(27)30/h1-11,14H,12-13H2,(H,25,26,28) |
| Molecular Weight | 427.5 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Isoquinolines and derivatives |
| Subclass | Isoquinolones and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Isoquinolones and derivatives |
| Alternative Parents | Naphthalenes N-arylamides 2,4-disubstituted thiazoles N-substituted carboxylic acid imides Benzene and substituted derivatives Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Isoquinolone - Naphthalene - N-arylamide - 2,4-disubstituted 1,3-thiazole - Monocyclic benzene moiety - Benzenoid - Carboxylic acid imide, n-substituted - Azole - Carboxylic acid imide - Heteroaromatic compound - Thiazole - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as isoquinolones and derivatives. These are aromatic polycyclic compounds containing a ketone bearing isoquinoline moiety. |
| External Descriptors | Not available |
| Molecular Weight | 427.500 g/mol |
|---|---|
| XLogP3 | 4.000 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 427.099 Da |
| Monoisotopic Mass | 427.099 Da |
| Topological Polar Surface Area | 108.000 Ų |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 680.000 |
| 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 |
![3-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)-N-(4-phenyl-1,3-thiazol-2-yl)propanamide , CAS No.326907-78-2](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)