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

C22H15Cl2N3O2S — CID 18843393

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

(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 18843393) has the molecular formula C22H15Cl2N3O2S and a molecular weight of 456.35 g/mol. Its IUPAC name is (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-prop-2-enyl-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-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 18843393
• Molecular Formula: C22H15Cl2N3O2S
• Molecular Weight: 456.35 g/mol
• Exact Mass: 455.03
• IUPAC Name: (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCN1C(=O)/C(=C\c2ccc(-c3ccccc3Cl)o2)S/C1=N\c1cccnc1Cl
• InChI: InChI=1S/C22H15Cl2N3O2S/c1-2-12-27-21(28)19(30-22(27)26-17-8-5-11-25-20(17)24)13-14-9-10-18(29-14)15-6-3-4-7-16(15)23/h2-11,13H,1,12H2/b19-13+,26-22-
• InChIKey: IRLCLGFLECIJJR-HHGPXSHDSA-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-prop-2-enyl-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-prop-2-enyl-1,3-thiazolidin-4-one (CID 18843393) is (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-prop-2-enyl-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-prop-2-enyl-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-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C\c2ccc(-c3ccccc3Cl)o2)S/C1=N\c1cccnc1Cl.

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

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

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

(5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-prop-2-enyl-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 (5E)-5-[[5-(2-chlorophenyl)furan-2-yl]methylidene]-2-[(2-chloro-3-pyridinyl)imino]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18843393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).