3-(4-Methylphenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole , CAS No.46392-87-4

CAS: 46392-87-4 Cat. No.: M1328734 Molecular Weight: 216.3

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

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Names and Identifiers

• Canonical Smiles: CC1=CC=C(C=C1)C2=CSC3=NCCN23
• IUPAC Name: 3-(4-methylphenyl)-5,6-dihydroimidazo[2,1-b][1,3]thiazole
• InChIKey: ZSLGTNCOVGLOAD-UHFFFAOYSA-N
• INCHI: 1S/C12H12N2S/c1-9-2-4-10(5-3-9)11-8-15-12-13-6-7-14(11)12/h2-5,8H,6-7H2,1H3
• Molecular Weight: 216.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Imidazothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Imidazothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazothiazoles
• Alternative Parents: Toluenes Thiazolines Thiazoles Imidazolines Isothioureas Propargyl-type 1,3-dipolar organic compounds Enamines Carboximidamides Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Imidazothiazole - Toluene - Benzenoid - Monocyclic benzene moiety - Meta-thiazoline - Thiazole - 2-imidazoline - Isothiourea - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Enamine - Hydrocarbon derivative - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazothiazoles. These are organic polycyclic compounds containing an imidazole ring fused to a thiazole ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. 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: 216.300 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 216.072 Da
• Monoisotopic Mass: 216.072 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 314.000
• 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