4H-pyrrolo[3,2-d]thiazole-5-carboxylic acid , CAS No.1007386-66-4

CAS: 1007386-66-4 Cat. No.: H1008719 Molecular Weight: 168.180

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=C(NC2=C1N=CS2)C(=O)O
• IUPAC Name: 4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylic acid
• InChIKey: LDFOPBTWMRPREB-UHFFFAOYSA-N
• INCHI: 1S/C6H4N2O2S/c9-6(10)4-1-3-5(8-4)11-2-7-3/h1-2,8H,(H,9,10)
• Molecular Weight: 168.180

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrolothiazoles
• Alternative Parents: Pyrrole 2-carboxylic acids Substituted pyrroles Thiazoles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyrrole-2-carboxylic acid - Pyrrole-2-carboxylic acid or derivatives - Pyrrolothiazole - Substituted pyrrole - Azole - Pyrrole - Thiazole - Heteroaromatic compound - Carboxylic acid derivative - Azacycle - Carboxylic acid - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrolothiazoles. These are compounds containing a pyrrolothiazole moiety, which consists of a pyrrole ring fused to a thiazole ring. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Thiazole is a 6-membered ring that contains both sulfur and nitrogen.
• 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: 168.180 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 167.999 Da
• Monoisotopic Mass: 167.999 Da
• Topological Polar Surface Area: 94.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 187.000
• 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