Tok 8801 , CAS No.105963-46-0

CAS: 105963-46-0 Cat. No.: T1325399 PubChem CID: 122628

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Namen und Kennungen

• Kanonisches Lächeln: CC1=C(SC2=NC(CN12)(C)C)C(=O)NCCC3=CC=CC=C3
• IUPAC Name: 3,6,6-trimethyl-N-(2-phenylethyl)-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
• InChIKey: RJPFPRVTDMWNTH-UHFFFAOYSA-N
• INCHI: 1S/C17H21N3OS/c1-12-14(22-16-19-17(2,3)11-20(12)16)15(21)18-10-9-13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3,(H,18,21)
• Isomere SMILES: CC1=C(SC2=NC(CN12)(C)C)C(=O)NCCC3=CC=CC=C3
• Alternative CAS-Nummer: 105963-46-0
• PubChem CID: 122628
• MeSH-Eintrag: N-(2-phenylethyl)-3,6,6-trimethyl-5,6-dihydroimidazo(2,1-b)thiazole-2-carboxamide;TOK 8801;TOK-8801

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Imidazothiazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Imidazothiazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazothiazoles
• Alternative Parents: Thiazolecarboxamides 2-heteroaryl carboxamides Benzene and substituted derivatives Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Isothioureas Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-heteroaryl carboxamide - Thiazolecarboxylic acid or derivatives - Thiazolecarboxamide - Imidazothiazole - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Vinylogous amide - Thiazole - Azole - Secondary carboxylic acid amide - Isothiourea - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 315.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 315.141 Da
• Monoisotopic Mass: 315.141 Da
• Topological Polar Surface Area: 70.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 518.000
• 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

Häufig gestellte Fragen

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Store at room temperature.

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This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 105963-46-0. InChIKey RJPFPRVTDMWNTH-UHFFFAOYSA-N.

What documentation is provided?

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