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2,4-dibenzyl-2H-thieno[2,3-e][1,2,4]thiadiazin-3(4H)-one 1,1-dioxide structure
2,4-dibenzyl-2H-thieno[2,3-e][1,2,4]thiadiazin-3(4H)-one 1,1-dioxide structure

2,4-dibenzyl-2H-thieno[2,3-e][1,2,4]thiadiazin-3(4H)-one 1,1-dioxide

Iupac Name:diethyl 2,5-dianilinocyclohexa-1,4-diene-1,4-dicarboxylate
CAS No.:4898-56-0
Molecular Weight:406.482
1. Names and Identifiers
1.1 Name
2,4-dibenzyl-2H-thieno[2,3-e][1,2,4]thiadiazin-3(4H)-one 1,1-dioxide
1.2 Synonyms

2,4-Bisbenzylthiopheno(2,3-e)1,2,4-thiadiazine-1,1,3-trione 2,4-Bisbenzylthiopheno[2,3-e]1,2,4-thiadiazine-1,1,3-trione 2,4-dibenzyl-1,1-dioxo-thieno[2,3-e][1,2,4]thiadiazin-3-one 2,4-Dibenzyl-3,4-dihydro-3-oxo-2H-thieno[2,3-e]-1,2,4-thiadiazine 1,1-dioxide 214916-22-0 2H-Thieno(2,3-e)-1,2,4-thiadiazin-3(4H)-one, 2,4-bis(phenylmethyl)-, 1,1-dioxide 2H-thieno[2,3-e]-1,2,4-thiadiazin-3(4H)-one, 2,4-bis(phenylmethyl)-, 1,1-dioxide CHEMBL335286 CTK4E6927 DTXSID50175792

1.3 CAS No.
4898-56-0
1.4 CID
78608
1.5 Molecular Formula
C21H18 (isomer)
1.6 Inchi
InChI=1S/C24H26N2O4/c1-3-29-23(27)19-15-22(26-18-13-9-6-10-14-18)20(24(28)30-4-2)16-21(19)25-17-11-7-5-8-12-17/h5-14,25-26H,3-4,15-16H2,1-2H3
1.7 InChkey
ZJXBEXRSXKGGHS-UHFFFAOYSA-N
1.8 Canonical Smiles
CCOC(=O)C1=C(CC(=C(C1)NC2=CC=CC=C2)C(=O)OCC)NC3=CC=CC=C3
1.9 Isomers Smiles
CCOC(=O)C1=C(CC(=C(C1)NC2=CC=CC=C2)C(=O)OCC)NC3=CC=CC=C3
2. Properties
3.1 Refractive Index
1.64
3.2 Flash Point
324.4°C
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data
  • Molecular Weight:406.482g/mol
  • Molecular Formula:C21H18
  • Compound Is Canonicalized:True
  • XLogP3-AA:5.7
  • Exact Mass:406.18925731
  • Monoisotopic Mass:406.18925731
  • Complexity:613
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:76.7
  • Heavy Atom Count:30
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1