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

C21H14Cl3N3O2S — CID 18843875

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

(5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one (PubChem CID 18843875) has the molecular formula C21H14Cl3N3O2S and a molecular weight of 478.79 g/mol. Its IUPAC name is (5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one
• PubChem CID: 18843875
• Molecular Formula: C21H14Cl3N3O2S
• Molecular Weight: 478.79 g/mol
• Exact Mass: 476.99
• IUPAC Name: (5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc(-c3c(Cl)cccc3Cl)o2)S/C1=N\c1ccncc1Cl
• InChI: InChI=1S/C21H14Cl3N3O2S/c1-2-27-20(28)18(30-21(27)26-16-8-9-25-11-15(16)24)10-12-6-7-17(29-12)19-13(22)4-3-5-14(19)23/h3-11H,2H2,1H3/b18-10+,26-21-
• InChIKey: UNEJLKQBFCFDPM-LAGSWBNMSA-N
• XLogP: 6.93
• 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	478.79
LogP ≤ 5	6.93
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 (5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one (CID 18843875) is (5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(-c3c(Cl)cccc3Cl)o2)S/C1=N\c1ccncc1Cl.

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

The InChIKey is UNEJLKQBFCFDPM-LAGSWBNMSA-N. The full InChI is InChI=1S/C21H14Cl3N3O2S/c1-2-27-20(28)18(30-21(27)26-16-8-9-25-11-15(16)24)10-12-6-7-17(29-12)19-13(22)4-3-5-14(19)23/h3-11H,2H2,1H3/b18-10+,26-21-.

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

(5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one has a molecular weight of 478.79 g/mol, XLogP of 6.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-[(3-chloro-4-pyridinyl)imino]-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 18843875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).