6-Nitro-N-(4-p-tolyl-thiazol-2-yl)-phthalamic acid , CAS No.324066-00-4

CAS: 324066-00-4 Cat. No.: N1230617 Molecular Weight: 383.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)C3=C(C(=CC=C3)[N+](=O)[O-])C(=O)O
• IUPAC Name: 2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]carbamoyl]-6-nitrobenzoic acid
• InChIKey: ZTBPWJOAMTTZRA-UHFFFAOYSA-N
• INCHI: 1S/C18H13N3O5S/c1-10-5-7-11(8-6-10)13-9-27-18(19-13)20-16(22)12-3-2-4-14(21(25)26)15(12)17(23)24/h2-9H,1H3,(H,23,24)(H,19,20,22)
• Molecular Weight: 383.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Benzamides Benzoic acids Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds 2,4-disubstituted thiazoles Toluenes Heteroaromatic compounds Secondary carboxylic acid amides Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxylic acids Organic salts Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzoate - Benzamide - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzoyl - 2,4-disubstituted 1,3-thiazole - Toluene - Azole - Heteroaromatic compound - Thiazole - Carboxamide group - C-nitro compound - Organic nitro compound - Secondary carboxylic acid amide - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Carboxylic acid derivative - Carboxylic acid - Organoheterocyclic compound - Organic oxoazanium - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic oxide - Organic salt - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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: 383.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 383.058 Da
• Monoisotopic Mass: 383.058 Da
• Topological Polar Surface Area: 153.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 576.000
• 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