Naphtho[2,1-d]thiazol-2(3H)-one - ≥97% , CAS No.17931-24-7

CAS: 17931-24-7 Cat. No.: N961439 Molecular Weight: 201.250

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=CC3=C2SC(=O)N3
• IUPAC Name: 3H-benzo[g][1,3]benzothiazol-2-one
• InChIKey: VKMBJEVQTGGMGN-UHFFFAOYSA-N
• INCHI: 1S/C11H7NOS/c13-11-12-9-6-5-7-3-1-2-4-8(7)10(9)14-11/h1-6H,(H,12,13)
• Molecular Weight: 201.250

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Naphthothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Naphthothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthothiazoles
• Alternative Parents: Naphthalenes Benzothiazoles Thiazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthothiazole - Naphthalene - 1,3-benzothiazole - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthothiazoles. These are polycyclic aromatic compounds containing a thiazole fused to a naphthalene. Thiazole is a 5-membered aromatic ring containing three carbon, one oxygen, and one nitrogen atom. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.
• 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: 201.250 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 201.025 Da
• Monoisotopic Mass: 201.025 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 14
• 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