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Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C1=CC=C(C=C1)CC(C(=O)O)N2C(=O)/C(=C/C3=CC(=CC=C3)Br)/SC2=S |
|---|---|
| IUPAC Name | 2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid |
| InChIKey | AFRNHDVVLHZGOZ-WJDWOHSUSA-N |
| INCHI | 1S/C19H14BrNO3S2/c20-14-8-4-7-13(9-14)11-16-17(22)21(19(25)26-16)15(18(23)24)10-12-5-2-1-3-6-12/h1-9,11,15H,10H2,(H,23,24)/b16-11- |
| Molecular Weight | 448.4 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Phenylalanine and derivatives |
| Alternative Parents | Phenylpropanoic acids Amphetamines and derivatives Bromobenzenes Thiazolidinethiones Aryl bromides Cyclic dithiocarbamic acid esters Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organosulfur compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Phenylalanine or derivatives - 3-phenylpropanoic-acid - Amphetamine or derivatives - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Thiazolidinethione - Cyclic dithiocarbamic acid ester - Dithiocarbamic acid ester - Thiazolidine - Azacycle - Carboxylic acid - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organohalogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organobromide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
| External Descriptors | Not available |
| Molecular Weight | 448.400 g/mol |
|---|---|
| XLogP3 | 5.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 446.96 Da |
| Monoisotopic Mass | 446.96 Da |
| Topological Polar Surface Area | 115.000 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 604.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
![2-[(5Z)-5-[(3-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-phenylpropanoic acid , CAS No.301687-69-4](https://www.aladdinsci.com/media/catalog/product/placeholder/default/default_4.jpg)