2-(2-Chlorophenyl)-1,3-thiazole-4-carboxylic acid - ≥96% , CAS No.944275-21-2

CAS: 944275-21-2 Cat. No.: C188511 Molecular Weight: 239.7 EC Number: 849-945-8

GRADE & PURITY ≥96%

Synonyms

MFCD07376371 | BDBM50469091 | STL302012 | VT1234 | J-505596 | AKOS005073567 | 2-(2-Chlorophenyl)thiazole-4-carboxylicacid | 2-(2-Chlorophenyl)thiazole-4-carboxylic acid | Z381355542 | EN300-66633 | DTXSID90610637 | MA-0703 | SCHEMBL2691637 | 2-(2-chloroph

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD07376371 | BDBM50469091 | STL302012 | VT1234 | J-505596 | AKOS005073567 | 2-(2-Chlorophenyl)thiazole-4-carboxylicacid | 2-(2-Chlorophenyl)thiazole-4-carboxylic acid | Z381355542 | EN300-66633 | DTXSID90610637 | MA-0703 | SCHEMBL2691637 | 2-(2-chloroph

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C2=NC(=CS2)C(=O)O)Cl
• IUPAC Name: 2-(2-chlorophenyl)-1,3-thiazole-4-carboxylic acid
• InChIKey: BWZOFJBZSUCPSM-UHFFFAOYSA-N
• INCHI: 1S/C10H6ClNO2S/c11-7-4-2-1-3-6(7)9-12-8(5-15-9)10(13)14/h1-5H,(H,13,14)
• Isomeric SMILES: C1=CC=C(C(=C1)C2=NC(=CS2)C(=O)O)Cl
• Molecular Weight: 239.7
• Reaxy-Rn: 9482598
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9482598&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: Thiazolecarboxylic acids and derivatives
• Alternative Parents: Chlorobenzenes 2,4-disubstituted thiazoles Aryl chlorides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Thiazolecarboxylic acid or derivatives - 2,4-disubstituted 1,3-thiazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiazolecarboxylic acids and derivatives. These are heterocyclic compounds containing a thiazole ring which bears a carboxylic acid group (or a derivative thereof).
• 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(non-human)

Fe(3+)-Zn(2+) purple acid phosphatase (65 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 239.680 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 238.981 Da
• Monoisotopic Mass: 238.981 Da
• Topological Polar Surface Area: 78.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 252.000
• 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