(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one

C25H21Cl2N3O2S — CID 18843599

About (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one

(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one (PubChem CID 18843599) has the molecular formula C25H21Cl2N3O2S and a molecular weight of 498.44 g/mol. Its IUPAC name is (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one
• PubChem CID: 18843599
• Molecular Formula: C25H21Cl2N3O2S
• Molecular Weight: 498.44 g/mol
• Exact Mass: 497.07
• IUPAC Name: (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C\c2ccc(-c3ccccc3Cl)o2)S/C(=N\c2cccnc2Cl)N1C1CCCCC1
• InChI: InChI=1S/C25H21Cl2N3O2S/c26-19-10-5-4-9-18(19)21-13-12-17(32-21)15-22-24(31)30(16-7-2-1-3-8-16)25(33-22)29-20-11-6-14-28-23(20)27/h4-6,9-16H,1-3,7-8H2/b22-15+,29-25-
• InChIKey: CPEQABYXBQXCAT-JHSYLBHXSA-N
• XLogP: 7.59
• TPSA: 58.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.44
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one (CID 18843599) is (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(-c3ccccc3Cl)o2)S/C(=N\c2cccnc2Cl)N1C1CCCCC1.

What is the InChIKey of (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one?

The InChIKey is CPEQABYXBQXCAT-JHSYLBHXSA-N. The full InChI is InChI=1S/C25H21Cl2N3O2S/c26-19-10-5-4-9-18(19)21-13-12-17(32-21)15-22-24(31)30(16-7-2-1-3-8-16)25(33-22)29-20-11-6-14-28-23(20)27/h4-6,9-16H,1-3,7-8H2/b22-15+,29-25-.

What are the key properties of (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one?

(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one has a molecular weight of 498.44 g/mol, XLogP of 7.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-cyclohexyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18843599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).