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

C20H12Br2N2O2S — CID 135487171

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

5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-bromophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 135487171) has the molecular formula C20H12Br2N2O2S and a molecular weight of 504.20 g/mol. Its IUPAC name is 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-bromophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-bromophenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 135487171
• Molecular Formula: C20H12Br2N2O2S
• Molecular Weight: 504.20 g/mol
• Exact Mass: 501.90
• IUPAC Name: 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-bromophenyl)imino-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2ccccc2Br)SC1=Cc1ccc(-c2ccc(Br)cc2)o1
• InChI: InChI=1S/C20H12Br2N2O2S/c21-13-7-5-12(6-8-13)17-10-9-14(26-17)11-18-19(25)24-20(27-18)23-16-4-2-1-3-15(16)22/h1-11H,(H,23,24,25)
• InChIKey: VTEPYTGQVMYADU-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 54.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.20
LogP ≤ 5	6.36
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-(2-bromophenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-bromophenyl)imino-1,3-thiazolidin-4-one (CID 135487171) is 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-bromophenyl)imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-bromophenyl)imino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccccc2Br)SC1=Cc1ccc(-c2ccc(Br)cc2)o1.

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

The InChIKey is VTEPYTGQVMYADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Br2N2O2S/c21-13-7-5-12(6-8-13)17-10-9-14(26-17)11-18-19(25)24-20(27-18)23-16-4-2-1-3-15(16)22/h1-11H,(H,23,24,25).

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

5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-2-(2-bromophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 504.20 g/mol, XLogP of 6.36, 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-(2-bromophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135487171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).