(Z)-5-benzylidene-3-(4-morpholino-4-oxobutyl)-2-thioxothiazolidin-4-one , CAS No.300378-13-6

CAS: 300378-13-6 Cat. No.: Z1241361 Molecular Weight: 376.5

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COCCN1C(=O)CCCN2C(=O)/C(=C/C3=CC=CC=C3)/SC2=S
• IUPAC Name: (5Z)-5-benzylidene-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
• InChIKey: ISDJVEGWXLJGLT-SQFISAMPSA-N
• INCHI: 1S/C18H20N2O3S2/c21-16(19-9-11-23-12-10-19)7-4-8-20-17(22)15(25-18(20)24)13-14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2/b15-13-
• Molecular Weight: 376.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Morpholines
• Alternative Parents: Thiazolidinethiones Benzene and substituted derivatives Tertiary carboxylic acid amides Cyclic dithiocarbamic acid esters Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Monocyclic benzene moiety - Morpholine - Thiazolidinethione - Benzenoid - Cyclic dithiocarbamic acid ester - Tertiary carboxylic acid amide - Thiazolidine - Dithiocarbamic acid ester - Carboxamide group - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Carbonyl group - Organic nitrogen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.
• 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: 376.500 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 376.092 Da
• Monoisotopic Mass: 376.092 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 553.000
• 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