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

C18H11BrN2O2S — CID 135523001

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

5-[(5-bromofuran-2-yl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one (PubChem CID 135523001) has the molecular formula C18H11BrN2O2S and a molecular weight of 399.27 g/mol. Its IUPAC name is 5-[(5-bromofuran-2-yl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(5-bromofuran-2-yl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
• PubChem CID: 135523001
• Molecular Formula: C18H11BrN2O2S
• Molecular Weight: 399.27 g/mol
• Exact Mass: 397.97
• IUPAC Name: 5-[(5-bromofuran-2-yl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2ccc3ccccc3c2)SC1=Cc1ccc(Br)o1
• InChI: InChI=1S/C18H11BrN2O2S/c19-16-8-7-14(23-16)10-15-17(22)21-18(24-15)20-13-6-5-11-3-1-2-4-12(11)9-13/h1-10H,(H,20,21,22)
• InChIKey: ITHCBUQUTXPDDZ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 54.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.27
LogP ≤ 5	5.09
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-bromofuran-2-yl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(5-bromofuran-2-yl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one (CID 135523001) is 5-[(5-bromofuran-2-yl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[(5-bromofuran-2-yl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2ccc3ccccc3c2)SC1=Cc1ccc(Br)o1.

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

The InChIKey is ITHCBUQUTXPDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrN2O2S/c19-16-8-7-14(23-16)10-15-17(22)21-18(24-15)20-13-6-5-11-3-1-2-4-12(11)9-13/h1-10H,(H,20,21,22).

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

5-[(5-bromofuran-2-yl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one has a molecular weight of 399.27 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5-bromofuran-2-yl)methylidene]-2-naphthalen-2-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135523001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).