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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | CCOC(=O)CC1=CSC(=N1)NC(=O)CCCCCN2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O |
|---|---|
| IUPAC Name | ethyl 2-[2-[6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoylamino]-1,3-thiazol-4-yl]acetate |
| InChIKey | ILEOMNCNQDNIJB-UHFFFAOYSA-N |
| INCHI | 1S/C25H25N3O5S/c1-2-33-21(30)14-17-15-34-25(26-17)27-20(29)12-4-3-5-13-28-23(31)18-10-6-8-16-9-7-11-19(22(16)18)24(28)32/h6-11,15H,2-5,12-14H2,1H3,(H,26,27,29) |
| Molecular Weight | 479.500 |
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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 Fatty amides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Isoquinolone - Naphthalene - N-arylamide - 2,4-disubstituted 1,3-thiazole - Fatty amide - Fatty acyl - Benzenoid - Carboxylic acid imide, n-substituted - Azole - Carboxylic acid imide - Heteroaromatic compound - Thiazole - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - 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 | 479.500 g/mol |
|---|---|
| XLogP3 | 3.600 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 11 |
| Exact Mass | 479.151 Da |
| Monoisotopic Mass | 479.151 Da |
| Topological Polar Surface Area | 134.000 Ų |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Complexity | 748.000 |
| 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 |
![{2-[6-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-hexanoylamino]-thiazol-4-yl}-acetic acid ethyl ester , CAS No.438481-68-6](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)