2-(4-Hydroxy-2-phenyl-1,3-thiazol-5-yl)acetic acid , CAS No.133834-03-4

CAS: 133834-03-4 Cat. No.: H167011 Molecular Weight: 235.26 EC Number: 109-989-4

Synonyms

MFCD08689717 | 5-Thiazoleacetic acid,4-hydroxy-2-phenyl- | J-506012 | 2-(4-Hydroxy-2-phenylthiazol-5-yl)aceticacid | FT-0680990 | FA-0805 | (4-Hydroxy-2-phenyl-1,3-thiazol-5-yl)acetic acid | AKOS005072689 | DTXSID20441456 | 2-(4-hydroxy-2-phenyl-1,3-thiaz

Storage

Room temperature

Shipped In

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Specifications

Synonyms

MFCD08689717 | 5-Thiazoleacetic acid, 4-hydroxy-2-phenyl- | J-506012 | 2-(4-Hydroxy-2-phenylthiazol-5-yl)aceticacid | FT-0680990 | FA-0805 | (4-Hydroxy-2-phenyl-1, 3-thiazol-5-yl)acetic acid | AKOS005072689 | DTXSID20441456 | 2-(4-hydroxy-2-phenyl-1, 3-thiaz

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=NC(=C(S2)CC(=O)O)O
• IUPAC Name: 2-(4-hydroxy-2-phenyl-1,3-thiazol-5-yl)acetic acid
• InChIKey: NOTOFOSPABEIMC-UHFFFAOYSA-N
• INCHI: 1S/C11H9NO3S/c13-9(14)6-8-10(15)12-11(16-8)7-4-2-1-3-5-7/h1-5,15H,6H2,(H,13,14)
• Isomeric SMILES: C1=CC=C(C=C1)C2=NC(=C(S2)CC(=O)O)O
• Molecular Weight: 235.26
• Reaxy-Rn: 4315218
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4315218&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Thiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Thiazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2,4,5-trisubstituted thiazoles
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted 1,3-thiazole - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. These are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

Discover Target: ALOX5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 235.260 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 235.03 Da
• Monoisotopic Mass: 235.03 Da
• Topological Polar Surface Area: 98.700 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 256.000
• 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