(2E,5E)-3-cyclohexyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one

C23H19Cl2N3O2S2 — CID 18844679

About (2E,5E)-3-cyclohexyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one

(2E,5E)-3-cyclohexyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one (PubChem CID 18844679) has the molecular formula C23H19Cl2N3O2S2 and a molecular weight of 504.46 g/mol. Its IUPAC name is (2E,5E)-3-cyclohexyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5E)-3-cyclohexyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
• PubChem CID: 18844679
• Molecular Formula: C23H19Cl2N3O2S2
• Molecular Weight: 504.46 g/mol
• Exact Mass: 503.03
• IUPAC Name: (2E,5E)-3-cyclohexyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccc(-c3c(Cl)cccc3Cl)o2)S/C(=N/c2nccs2)N1C1CCCCC1
• InChI: InChI=1S/C23H19Cl2N3O2S2/c24-16-7-4-8-17(25)20(16)18-10-9-15(30-18)13-19-21(29)28(14-5-2-1-3-6-14)23(32-19)27-22-26-11-12-31-22/h4,7-14H,1-3,5-6H2/b19-13+,27-23+
• InChIKey: JSXPVCHJRNYZQR-ZCOXATNDSA-N
• XLogP: 7.65
• TPSA: 58.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-3-cyclohexyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5E)-3-cyclohexyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one (CID 18844679) is (2E,5E)-3-cyclohexyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5E)-3-cyclohexyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5E)-3-cyclohexyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(-c3c(Cl)cccc3Cl)o2)S/C(=N/c2nccs2)N1C1CCCCC1.

What is the InChIKey of (2E,5E)-3-cyclohexyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?

The InChIKey is JSXPVCHJRNYZQR-ZCOXATNDSA-N. The full InChI is InChI=1S/C23H19Cl2N3O2S2/c24-16-7-4-8-17(25)20(16)18-10-9-15(30-18)13-19-21(29)28(14-5-2-1-3-6-14)23(32-19)27-22-26-11-12-31-22/h4,7-14H,1-3,5-6H2/b19-13+,27-23+.

What are the key properties of (2E,5E)-3-cyclohexyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one?

(2E,5E)-3-cyclohexyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one has a molecular weight of 504.46 g/mol, XLogP of 7.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5E)-3-cyclohexyl-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-(1,3-thiazol-2-ylimino)-1,3-thiazolidin-4-one is sourced from PubChem (CID 18844679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).