(2E,5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one

C22H17Cl2N3O2S — CID 18842778

About (2E,5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one

(2E,5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one (PubChem CID 18842778) has the molecular formula C22H17Cl2N3O2S and a molecular weight of 458.37 g/mol. Its IUPAC name is (2E,5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
• PubChem CID: 18842778
• Molecular Formula: C22H17Cl2N3O2S
• Molecular Weight: 458.37 g/mol
• Exact Mass: 457.04
• IUPAC Name: (2E,5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C1=N/c1cccc(C)n1
• InChI: InChI=1S/C22H17Cl2N3O2S/c1-3-27-21(28)19(30-22(27)26-20-6-4-5-13(2)25-20)12-15-8-10-18(29-15)14-7-9-16(23)17(24)11-14/h4-12H,3H2,1-2H3/b19-12+,26-22+
• InChIKey: IMFYJWNHLLBHLR-MPYYLAFLSA-N
• XLogP: 6.58
• TPSA: 58.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.37
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one (CID 18842778) is (2E,5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)S/C1=N/c1cccc(C)n1.

What is the InChIKey of (2E,5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?

The InChIKey is IMFYJWNHLLBHLR-MPYYLAFLSA-N. The full InChI is InChI=1S/C22H17Cl2N3O2S/c1-3-27-21(28)19(30-22(27)26-20-6-4-5-13(2)25-20)12-15-8-10-18(29-15)14-7-9-16(23)17(24)11-14/h4-12H,3H2,1-2H3/b19-12+,26-22+.

What are the key properties of (2E,5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one?

(2E,5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one has a molecular weight of 458.37 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5E)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazolidin-4-one is sourced from PubChem (CID 18842778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).