(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

C22H14N4O6S — CID 137172613

About (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one

(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 137172613) has the molecular formula C22H14N4O6S and a molecular weight of 462.44 g/mol. Its IUPAC name is (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 137172613
• Molecular Formula: C22H14N4O6S
• Molecular Weight: 462.44 g/mol
• Exact Mass: 462.06
• IUPAC Name: (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2ccccc2)S/C1=C/c1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C22H14N4O6S/c27-21-20(33-22(24-21)23-15-7-2-1-3-8-15)12-14-6-4-5-9-18(14)32-19-11-10-16(25(28)29)13-17(19)26(30)31/h1-13H,(H,23,24,27)/b20-12+
• InChIKey: XABJPCHBVQTYLJ-UDWIEESQSA-N
• XLogP: 5.19
• TPSA: 136.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.44
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one (CID 137172613) is (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccccc2)S/C1=C/c1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is XABJPCHBVQTYLJ-UDWIEESQSA-N. The full InChI is InChI=1S/C22H14N4O6S/c27-21-20(33-22(24-21)23-15-7-2-1-3-8-15)12-14-6-4-5-9-18(14)32-19-11-10-16(25(28)29)13-17(19)26(30)31/h1-13H,(H,23,24,27)/b20-12+.

What are the key properties of (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one?

(5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 462.44 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 137172613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).