(2E,5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one

C22H15Cl2N3O2S — CID 18841954

About (2E,5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one

(2E,5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one (PubChem CID 18841954) has the molecular formula C22H15Cl2N3O2S and a molecular weight of 456.35 g/mol. Its IUPAC name is (2E,5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 18841954
• Molecular Formula: C22H15Cl2N3O2S
• Molecular Weight: 456.35 g/mol
• Exact Mass: 455.03
• IUPAC Name: (2E,5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C1=N/c1ccccn1
• InChI: InChI=1S/C22H15Cl2N3O2S/c1-2-11-27-21(28)19(30-22(27)26-20-5-3-4-10-25-20)13-15-7-9-18(29-15)16-12-14(23)6-8-17(16)24/h2-10,12-13H,1,11H2/b19-13+,26-22+
• InChIKey: RVLJEHONILBHDL-AWLDDDNESA-N
• XLogP: 6.44
• TPSA: 58.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.35
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one (CID 18841954) is (2E,5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)S/C1=N/c1ccccn1.

What is the InChIKey of (2E,5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one?

The InChIKey is RVLJEHONILBHDL-AWLDDDNESA-N. The full InChI is InChI=1S/C22H15Cl2N3O2S/c1-2-11-27-21(28)19(30-22(27)26-20-5-3-4-10-25-20)13-15-7-9-18(29-15)16-12-14(23)6-8-17(16)24/h2-10,12-13H,1,11H2/b19-13+,26-22+.

What are the key properties of (2E,5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one?

(2E,5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one has a molecular weight of 456.35 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5E)-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-3-prop-2-enyl-2-pyridin-2-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 18841954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).