WAY-616296 - 10mM in DMSO , CAS No.503065-67-6

CAS: 503065-67-6 Cat. No.: W424332 Formula: C₁₇H₁₄N₂O₂S Molecular Weight: 310.37 PubChem CID: 2246741

GRADE & PURITY 10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Antimycobacterial activity

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

3.397

HBD Count

2

Rotatable Bond

4

Names and Identifiers

Pubchem Sid

528768189

Canonical Smiles

C1=CC=C(C=C1)COC2=CC=CC(=C2)C=C3C(=O)NC(=S)N3

IUPAC Name

(5Z)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one

InChIKey

ROVFVJUJKZFITG-GDNBJRDFSA-N

INCHI

1S/C17H14N2O2S/c20-16-15(18-17(22)19-16)10-13-7-4-8-14(9-13)21-11-12-5-2-1-3-6-12/h1-10H,11H2,(H2,18,19,20,22)/b15-10-

Isomeric SMILES

C1=CC=C(C=C1)COC2=CC=CC(=C2)/C=C\3/C(=O)NC(=S)N3

PubChem CID

2246741

Molecular Weight

310.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Alpha amino acids and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers Imidazolidinones Thioureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Imidazolidinone - Benzenoid - Imidazolidine - Thiourea - Ether - Azacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organosulfur compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), 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

• DMSO(mM) Max Solubility: 10
• Molecular Weight: 310.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 310.078 Da
• Monoisotopic Mass: 310.078 Da
• Topological Polar Surface Area: 82.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 458.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1