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

C20H11BrCl2N2O2S — CID 135487181

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

5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135487181) has the molecular formula C20H11BrCl2N2O2S and a molecular weight of 494.20 g/mol. Its IUPAC name is 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135487181
• Molecular Formula: C20H11BrCl2N2O2S
• Molecular Weight: 494.20 g/mol
• Exact Mass: 491.91
• IUPAC Name: 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N\c2ccc(Cl)c(Cl)c2)SC1=Cc1ccc(-c2ccc(Br)cc2)o1
• InChI: InChI=1S/C20H11BrCl2N2O2S/c21-12-3-1-11(2-4-12)17-8-6-14(27-17)10-18-19(26)25-20(28-18)24-13-5-7-15(22)16(23)9-13/h1-10H,(H,24,25,26)
• InChIKey: AIILVWKCYKUZGG-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 54.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.20
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
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-bromophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one (CID 135487181) is 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N\c2ccc(Cl)c(Cl)c2)SC1=Cc1ccc(-c2ccc(Br)cc2)o1.

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

The InChIKey is AIILVWKCYKUZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrCl2N2O2S/c21-12-3-1-11(2-4-12)17-8-6-14(27-17)10-18-19(26)25-20(28-18)24-13-5-7-15(22)16(23)9-13/h1-10H,(H,24,25,26).

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

5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 494.20 g/mol, XLogP of 6.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(3,4-dichlorophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135487181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).