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

C21H14Cl2N2O3S — CID 135844672

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

(5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135844672) has the molecular formula C21H14Cl2N2O3S and a molecular weight of 445.33 g/mol. Its IUPAC name is (5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135844672
• Molecular Formula: C21H14Cl2N2O3S
• Molecular Weight: 445.33 g/mol
• Exact Mass: 444.01
• IUPAC Name: (5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: COc1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(-c3c(Cl)cccc3Cl)o2)S1
• InChI: InChI=1S/C21H14Cl2N2O3S/c1-27-16-8-3-2-7-15(16)24-21-25-20(26)18(29-21)11-12-9-10-17(28-12)19-13(22)5-4-6-14(19)23/h2-11H,1H3,(H,24,25,26)/b18-11+
• InChIKey: KSNPOQCJJPGWHL-WOJGMQOQSA-N
• XLogP: 6.15
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.33
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_C(13)', '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-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 135844672) is (5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one is COc1ccccc1/N=C1/NC(=O)/C(=C\c2ccc(-c3c(Cl)cccc3Cl)o2)S1.

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

The InChIKey is KSNPOQCJJPGWHL-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H14Cl2N2O3S/c1-27-16-8-3-2-7-15(16)24-21-25-20(26)18(29-21)11-12-9-10-17(28-12)19-13(22)5-4-6-14(19)23/h2-11H,1H3,(H,24,25,26)/b18-11+.

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

(5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 445.33 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[5-(2,6-dichlorophenyl)furan-2-yl]methylidene]-2-(2-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135844672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).