(5E)-5-(4-isopropylbenzylidene)-2-mercapto-1,3-thiazol-4(5H)-one - ≥95% , CAS No.100393-19-9

CAS: 100393-19-9 Cat. No.: E1002072 Molecular Weight: 263.38 PubChem CID: 1377580

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)C1=CC=C(C=C1)C=C2C(=O)NC(=S)S2
• IUPAC Name: (5E)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• InChIKey: ZLKBBUUMEJPMIP-YRNVUSSQSA-N
• INCHI: 1S/C13H13NOS2/c1-8(2)10-5-3-9(4-6-10)7-11-12(15)14-13(16)17-11/h3-8H,1-2H3,(H,14,15,16)/b11-7+
• Isomeric SMILES: CC(C)C1=CC=C(C=C1)/C=C/2\C(=O)NC(=S)S2
• PubChem CID: 1377580
• Molecular Weight: 263.38

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Phenylpropanes Cumenes Thiazolidinethiones Cyclic dithiocarbamic acid esters Carboxylic acids and derivatives Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Cumene - Phenylpropane - Monocyclic benzene moiety - Thiazolidinethione - Benzenoid - Cyclic dithiocarbamic acid ester - Thiazolidine - Dithiocarbamic acid ester - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
• 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: 263.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 263.044 Da
• Monoisotopic Mass: 263.044 Da
• Topological Polar Surface Area: 86.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 354.000
• 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