T16Ainh-A01 - ≥97% , CAS No.552309-42-9

CAS: 552309-42-9 Cat. No.: T768516 Molecular Weight: 416.52 EC Number: 803-943-3 PubChem CID: 135460621

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCC1=C(N=C(NC1=O)SCC(=O)NC2=NC(=CS2)C3=CC=C(C=C3)OC)C
• IUPAC Name: 2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
• InChIKey: QSIYTNYMBWYHAA-UHFFFAOYSA-N
• INCHI: 1S/C19H20N4O3S2/c1-4-14-11(2)20-18(23-17(14)25)28-10-16(24)22-19-21-15(9-27-19)12-5-7-13(26-3)8-6-12/h5-9H,4,10H2,1-3H3,(H,20,23,25)(H,21,22,24)
• Isomeric SMILES: CCC1=C(N=C(NC1=O)SCC(=O)NC2=NC(=CS2)C3=CC=C(C=C3)OC)C
• WGK Germany: 3
• PubChem CID: 135460621
• Molecular Weight: 416.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Methoxybenzenes N-arylamides Phenoxy compounds 2,4-disubstituted thiazoles Alkyl aryl ethers Alkylarylthioethers Pyrimidones Hydropyrimidines Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenoxy compound - Aryl thioether - Anisole - Methoxybenzene - N-arylamide - 2,4-disubstituted 1,3-thiazole - Alkyl aryl ether - Alkylarylthioether - Pyrimidone - Monocyclic benzene moiety - Hydropyrimidine - Pyrimidine - Azole - Heteroaromatic compound - Vinylogous amide - Thiazole - Carboxamide group - Secondary carboxylic acid amide - Sulfenyl compound - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Azacycle - Thioether - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 416.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 416.098 Da
• Monoisotopic Mass: 416.098 Da
• Topological Polar Surface Area: 146.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 660.000
• 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

References

1. Jiaao Shen, Zijia Man, Weiwei Li, Mengqi Guo, Zefeng Xiang, Long Ma, Xianjiang Kang, Shuai Guo.  (2025)  Natural isoflavone sophoricoside emerges as a therapeutic candidate for lung cancer targeting TMEM16A ion channel.  PHYTOMEDICINE,      [PMID:41014666] [10.1016/j.phymed.2025.157289]

2. Xue Bai, Yinuo Liu, Yuchen Cao, Zhouye Ma, Yue Chen, Shuai Guo.  (2024)  Exploring the potential of cryptochlorogenic acid as a dietary adjuvant for multi-target combined lung cancer treatment.  PHYTOMEDICINE,      [PMID:39053244] [10.1016/j.phymed.2024.155907]