An official website of the United States government

[3-(2,6-Dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazolidin-3-yl]methanone

PubChem CID
2807545
Structure
[3-(2,6-Dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazolidin-3-yl]methanone_small.png
[3-(2,6-Dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazolidin-3-yl]methanone_3D_Structure.png
Molecular Formula
Synonyms
  • Oprea1_404513
  • CCG-243300
  • NS00096725
Molecular Weight
508.4 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-07-19
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[3-(2,6-Dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazolidin-3-yl]methanone.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazolidin-3-yl]methanone
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C22H19Cl2N3O5S/c1-12-6-7-17(16(10-12)27(29)30)31-11-18-26(8-9-33-18)22(28)19-13(2)32-25-21(19)20-14(23)4-3-5-15(20)24/h3-7,10,18H,8-9,11H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

CFZFUZNYHYHBBJ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC1=CC(=C(C=C1)OCC2N(CCS2)C(=O)C3=C(ON=C3C4=C(C=CC=C4Cl)Cl)C)[N+](=O)[O-]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C22H19Cl2N3O5S
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
508.4 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
5.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
507.0422473 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
507.0422473 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
127 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
33
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
706
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

5 Chemical Vendors

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 NORMAN Suspect List Exchange Classification

8 Information Sources

  1. Wikidata
    [3-(2,6-Dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[2-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazolidin-3-yl]methanone
    https://www.wikidata.org/wiki/Q126675895
  2. PubChem
  3. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
CONTENTS