5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one

C28H21ClN2O2S — CID 4113410

About 5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one

5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 4113410) has the molecular formula C28H21ClN2O2S and a molecular weight of 485.01 g/mol. Its IUPAC name is 5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 4113410
• Molecular Formula: C28H21ClN2O2S
• Molecular Weight: 485.01 g/mol
• Exact Mass: 484.10
• IUPAC Name: 5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
• SMILES: Cc1cccc(/N=C2\SC(=Cc3ccc(-c4ccc(Cl)cc4)o3)C(=O)N2c2cccc(C)c2)c1
• InChI: InChI=1S/C28H21ClN2O2S/c1-18-5-3-7-22(15-18)30-28-31(23-8-4-6-19(2)16-23)27(32)26(34-28)17-24-13-14-25(33-24)20-9-11-21(29)12-10-20/h3-17H,1-2H3/b26-17?,30-28-
• InChIKey: UEMWUXCAVGVLOW-JHEMAPFISA-N
• XLogP: 8.03
• TPSA: 45.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.01
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one (CID 4113410) is 5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one is Cc1cccc(/N=C2\SC(=Cc3ccc(-c4ccc(Cl)cc4)o3)C(=O)N2c2cccc(C)c2)c1.

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

The InChIKey is UEMWUXCAVGVLOW-JHEMAPFISA-N. The full InChI is InChI=1S/C28H21ClN2O2S/c1-18-5-3-7-22(15-18)30-28-31(23-8-4-6-19(2)16-23)27(32)26(34-28)17-24-13-14-25(33-24)20-9-11-21(29)12-10-20/h3-17H,1-2H3/b26-17?,30-28-.

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

5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 485.01 g/mol, XLogP of 8.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-(3-methylphenyl)-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 4113410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).