(5Z)-2-amino-5-(3,4-dimethoxybenzylidene)-1,3-thiazol-4(5H)-one - ≥98% , CAS No.1198098-03-1

CAS: 1198098-03-1 Cat. No.: W418475 Molecular Weight: 264.3 PubChem CID: 1206249

GRADE & PURITY ≥98%

Synonyms

(5Z)-2-amino-5-(3,4-dimethoxybenzylidene)-1,3-thiazol-4(5H)-one

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

INK4C small-molecule inhibitors

Specifications

Synonyms

(5Z)-2-amino-5-(3, 4-dimethoxybenzylidene)-1, 3-thiazol-4(5H)-one

Specifications & Purity

≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Product Properties

• ALogP: 1.263
• HBD Count: 2
• Rotatable Bond: 4

Names and Identifiers

• Pubchem Sid: 488191746
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191746
• Canonical Smiles: COC1=C(C=C(C=C1)C=C2C(=O)N=C(S2)N)OC
• IUPAC Name: (5Z)-2-amino-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazol-4-one
• InChIKey: UAAYANCJZUULAF-POHAHGRESA-N
• INCHI: 1S/C12H12N2O3S/c1-16-8-4-3-7(5-9(8)17-2)6-10-11(15)14-12(13)18-10/h3-6H,1-2H3,(H2,13,14,15)/b10-6-
• Isomeric SMILES: COC1=C(C=C(C=C1)/C=C\2/C(=O)N=C(S2)N)OC
• PubChem CID: 1206249
• Molecular Weight: 264.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Anisoles Alkyl aryl ethers Thiazolines N-acylimines Isothioureas Propargyl-type 1,3-dipolar organic compounds Carboxylic acids and derivatives Carboximidamides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - Alkyl aryl ether - Meta-thiazoline - Isothiourea - N-acylimine - Carboxylic acid derivative - Ether - Azacycle - Carboximidamide - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 264.300 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 264.057 Da
• Monoisotopic Mass: 264.057 Da
• Topological Polar Surface Area: 99.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 395.000
• 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