4-[5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbutanoic acid

C19H16BrNO4S2 — CID 72654961

About 4-[5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbutanoic acid

4-[5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbutanoic acid (PubChem CID 72654961) has the molecular formula C19H16BrNO4S2 and a molecular weight of 466.38 g/mol. Its IUPAC name is 4-[5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbutanoic acid.

Molecular Properties

• Compound Name: 4-[5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbutanoic acid
• PubChem CID: 72654961
• Molecular Formula: C19H16BrNO4S2
• Molecular Weight: 466.38 g/mol
• Exact Mass: 464.97
• IUPAC Name: 4-[5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbutanoic acid
• SMILES: CC(CCN1C(=O)C(=Cc2ccc(-c3ccc(Br)cc3)o2)SC1=S)C(=O)O
• InChI: InChI=1S/C19H16BrNO4S2/c1-11(18(23)24)8-9-21-17(22)16(27-19(21)26)10-14-6-7-15(25-14)12-2-4-13(20)5-3-12/h2-7,10-11H,8-9H2,1H3,(H,23,24)
• InChIKey: JMJQXOLNXHRVAI-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.38
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbutanoic acid?

The IUPAC name of 4-[5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbutanoic acid (CID 72654961) is 4-[5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbutanoic acid.

What is the SMILES notation for 4-[5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbutanoic acid?

The canonical SMILES for 4-[5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbutanoic acid is CC(CCN1C(=O)C(=Cc2ccc(-c3ccc(Br)cc3)o2)SC1=S)C(=O)O.

What is the InChIKey of 4-[5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbutanoic acid?

The InChIKey is JMJQXOLNXHRVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO4S2/c1-11(18(23)24)8-9-21-17(22)16(27-19(21)26)10-14-6-7-15(25-14)12-2-4-13(20)5-3-12/h2-7,10-11H,8-9H2,1H3,(H,23,24).

What are the key properties of 4-[5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbutanoic acid?

4-[5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbutanoic acid has a molecular weight of 466.38 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-methylbutanoic acid is sourced from PubChem (CID 72654961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).