WAY-118959-A - 10mM in DMSO , CAS No.315703-81-2

CAS: 315703-81-2 Cat. No.: W423283 Molecular Weight: 342.4 PubChem CID: 2877425

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

anticancer agents; modulating sirtuin activity; HCV replication inhibition; antitumor agents.

Specifications

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Product Properties

• ALogP: 3.49
• HBD Count: 1
• Rotatable Bond: 4

Names and Identifiers

• Pubchem Sid: 528767719
• Canonical Smiles: CC1=C(N2C=CSC2=N1)C3=CSC(=N3)NC4=CC=C(C=C4)OC
• IUPAC Name: N-(4-methoxyphenyl)-4-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-1,3-thiazol-2-amine
• InChIKey: YYYAGFCFCHCRAN-UHFFFAOYSA-N
• INCHI: 1S/C16H14N4OS2/c1-10-14(20-7-8-22-16(20)17-10)13-9-23-15(19-13)18-11-3-5-12(21-2)6-4-11/h3-9H,1-2H3,(H,18,19)
• Isomeric SMILES: CC1=C(N2C=CSC2=N1)C3=CSC(=N3)NC4=CC=C(C=C4)OC
• PubChem CID: 2877425
• Molecular Weight: 342.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyanilines
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers 2,4-disubstituted thiazoles N-substituted imidazoles 2-amino-1,3-thiazoles Heteroaromatic compounds Secondary amines Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Methoxyaniline - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - 2,4-disubstituted 1,3-thiazole - Alkyl aryl ether - 1,3-thiazol-2-amine - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Thiazole - Ether - Azacycle - Organoheterocyclic compound - Secondary amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyanilines. These are organic compound containing an aniline group substituted at one or more positions by a methoxy group.
• 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

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 342.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 342.061 Da
• Monoisotopic Mass: 342.061 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 408.000
• 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