(E)-methyl 8-methyl-4-oxo-6-styryl-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate , CAS No.1164526-88-8

CAS: 1164526-88-8 Cat. No.: E946503 Molecular Weight: 342.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C(N2C(=O)CCSC2=N1)/C=C/C3=CC=CC=C3)C(=O)OC
• IUPAC Name: methyl 8-methyl-4-oxo-6-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
• InChIKey: IGDSSVASLPFMGC-CMDGGOBGSA-N
• INCHI: 1S/C18H18N2O3S/c1-12-16(17(22)23-2)14(9-8-13-6-4-3-5-7-13)20-15(21)10-11-24-18(20)19-12/h3-9,14H,10-11H2,1-2H3/b9-8+
• Molecular Weight: 342.400

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Thiazinanes Hydropyrimidines Methyl esters Enoate esters Isothioureas Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Carboximidamides Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Styrene - Hydropyrimidine - 1,6-dihydropyrimidine - 1,3-thiazinane - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Isothiourea - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Carboximidamide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
• 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: 342.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 342.104 Da
• Monoisotopic Mass: 342.104 Da
• Topological Polar Surface Area: 84.300 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 618.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1