WAY-325138 - 10mM in DMSO , CAS No.444713-31-9

CAS: 444713-31-9 Cat. No.: W424021 Molecular Weight: 385.44 PubChem CID: 135427527

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

inhibit stimulation of cell proliferation of MDA-MB-231 human breast cancer cells

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: 2.869
• HBD Count: 2
• Rotatable Bond: 7

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)NC(=O)CC2C(=O)NC(=NC3=CC=C(C=C3)OC)S2
• IUPAC Name: N-(4-methoxyphenyl)-2-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
• InChIKey: BPKUAHDJSGJWPE-UHFFFAOYSA-N
• INCHI: 1S/C19H19N3O4S/c1-25-14-7-3-12(4-8-14)20-17(23)11-16-18(24)22-19(27-16)21-13-5-9-15(26-2)10-6-13/h3-10,16H,11H2,1-2H3,(H,20,23)(H,21,22,24)
• PubChem CID: 135427527
• Molecular Weight: 385.44

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: Methoxyanilines Anisoles Phenoxy compounds Methoxybenzenes N-arylamides Alkyl aryl ethers Thiazolines Secondary carboxylic acid amides Isothioureas N-acylimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Anilide - Methoxyaniline - Anisole - Phenol ether - N-arylamide - Aniline or substituted anilines - Phenoxy compound - Methoxybenzene - Alkyl aryl ether - Meta-thiazoline - Carboxamide group - Isothiourea - Secondary carboxylic acid amide - N-acylimine - Azacycle - Carboxylic acid derivative - Ether - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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: 385.400 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 385.11 Da
• Monoisotopic Mass: 385.11 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 555.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1