5-[(5-bromofuran-2-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

C20H13BrN2O2S — CID 1240976

About 5-[(5-bromofuran-2-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one

5-[(5-bromofuran-2-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (PubChem CID 1240976) has the molecular formula C20H13BrN2O2S and a molecular weight of 425.31 g/mol. Its IUPAC name is 5-[(5-bromofuran-2-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(5-bromofuran-2-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• PubChem CID: 1240976
• Molecular Formula: C20H13BrN2O2S
• Molecular Weight: 425.31 g/mol
• Exact Mass: 423.99
• IUPAC Name: 5-[(5-bromofuran-2-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2ccc(Br)o2)S/C(=N\c2ccccc2)N1c1ccccc1
• InChI: InChI=1S/C20H13BrN2O2S/c21-18-12-11-16(25-18)13-17-19(24)23(15-9-5-2-6-10-15)20(26-17)22-14-7-3-1-4-8-14/h1-13H/b17-13?,22-20-
• InChIKey: RPATUCQHNBLEPW-UPPSFISESA-N
• XLogP: 5.85
• TPSA: 45.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.31
LogP ≤ 5	5.85
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-bromofuran-2-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(5-bromofuran-2-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one (CID 1240976) is 5-[(5-bromofuran-2-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(5-bromofuran-2-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(5-bromofuran-2-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(Br)o2)S/C(=N\c2ccccc2)N1c1ccccc1.

What is the InChIKey of 5-[(5-bromofuran-2-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

The InChIKey is RPATUCQHNBLEPW-UPPSFISESA-N. The full InChI is InChI=1S/C20H13BrN2O2S/c21-18-12-11-16(25-18)13-17-19(24)23(15-9-5-2-6-10-15)20(26-17)22-14-7-3-1-4-8-14/h1-13H/b17-13?,22-20-.

What are the key properties of 5-[(5-bromofuran-2-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one?

5-[(5-bromofuran-2-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one has a molecular weight of 425.31 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-bromofuran-2-yl)methylidene]-3-phenyl-2-phenylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 1240976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).