3-[({5-[(3-Methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl}carbonyl)amino]benzoic acid , CAS No.1142202-75-2

CAS: 1142202-75-2 Cat. No.: M1010425 Molecular Weight: 369.4 PubChem CID: 25220618

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC(=CC=C1)OCC2=NN=C(S2)C(=O)NC3=CC=CC(=C3)C(=O)O
• IUPAC Name: 3-[[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carbonyl]amino]benzoic acid
• InChIKey: ZYLVSCCETQSWOO-UHFFFAOYSA-N
• INCHI: 1S/C18H15N3O4S/c1-11-4-2-7-14(8-11)25-10-15-20-21-17(26-15)16(22)19-13-6-3-5-12(9-13)18(23)24/h2-9H,10H2,1H3,(H,19,22)(H,23,24)
• Isomeric SMILES: CC1=CC(=CC=C1)OCC2=NN=C(S2)C(=O)NC3=CC=CC(=C3)C(=O)O
• PubChem CID: 25220618
• Molecular Weight: 369.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives 2-heteroaryl carboxamides Toluenes Alkyl aryl ethers Thiadiazoles Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Benzoic acid or derivatives - Benzoic acid - 2-heteroaryl carboxamide - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Toluene - Azole - Heteroaromatic compound - Thiadiazole - Carboxamide group - Secondary carboxylic acid amide - Ether - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl group.
• 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

Chemical and Physical Properties

• Molecular Weight: 369.400 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 369.078 Da
• Monoisotopic Mass: 369.078 Da
• Topological Polar Surface Area: 130.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 507.000
• 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