5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one

C18H16Cl2N2O2S — CID 4515459

About 5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one

5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one (PubChem CID 4515459) has the molecular formula C18H16Cl2N2O2S and a molecular weight of 395.31 g/mol. Its IUPAC name is 5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
• PubChem CID: 4515459
• Molecular Formula: C18H16Cl2N2O2S
• Molecular Weight: 395.31 g/mol
• Exact Mass: 394.03
• IUPAC Name: 5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
• SMILES: CC/N=C1/SC(=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N1CC
• InChI: InChI=1S/C18H16Cl2N2O2S/c1-3-21-18-22(4-2)17(23)16(25-18)10-12-6-8-15(24-12)11-5-7-13(19)14(20)9-11/h5-10H,3-4H2,1-2H3/b16-10?,21-18+
• InChIKey: OUGIOUYMMITYEF-OFESAXTESA-N
• XLogP: 5.57
• TPSA: 45.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.31
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one (CID 4515459) is 5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one is CC/N=C1/SC(=Cc2ccc(-c3ccc(Cl)c(Cl)c3)o2)C(=O)N1CC.

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

The InChIKey is OUGIOUYMMITYEF-OFESAXTESA-N. The full InChI is InChI=1S/C18H16Cl2N2O2S/c1-3-21-18-22(4-2)17(23)16(25-18)10-12-6-8-15(24-12)11-5-7-13(19)14(20)9-11/h5-10H,3-4H2,1-2H3/b16-10?,21-18+.

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

5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one has a molecular weight of 395.31 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 4515459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).