4-[5-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid;propane

C₂₁H₂₄BrNO₄S₂ — CID 142878493

About 4-[5-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid;propane

4-[5-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid;propane (PubChem CID 142878493) has the molecular formula C₂₁H₂₄BrNO₄S₂ and a molecular weight of 498.46 g/mol. Its IUPAC name is 4-[5-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid;propane.

Molecular Properties

• Compound Name: 4-[5-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid;propane
• PubChem CID: 142878493
• Molecular Formula: C₂₁H₂₄BrNO₄S₂
• Molecular Weight: 498.46 g/mol
• Exact Mass: 497.03
• IUPAC Name: 4-[5-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid;propane
• SMILES: CCC.O=C(O)CCCN1C(=O)C(Cc2ccc(-c3ccc(Br)cc3)o2)SC1=S
• InChI: InChI=1S/C18H16BrNO4S2.C3H8/c19-12-5-3-11(4-6-12)14-8-7-13(24-14)10-15-17(23)20(18(25)26-15)9-1-2-16(21)22;1-3-2/h3-8,15H,1-2,9-10H2,(H,21,22);3H2,1-2H3
• InChIKey: ZAEMGEVPONWFKX-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.46
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_A(33)', '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]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid;propane?

The IUPAC name of 4-[5-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid;propane (CID 142878493) is 4-[5-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid;propane.

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

The canonical SMILES for 4-[5-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid;propane is CCC.O=C(O)CCCN1C(=O)C(Cc2ccc(-c3ccc(Br)cc3)o2)SC1=S.

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

The InChIKey is ZAEMGEVPONWFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO4S2.C3H8/c19-12-5-3-11(4-6-12)14-8-7-13(24-14)10-15-17(23)20(18(25)26-15)9-1-2-16(21)22;1-3-2/h3-8,15H,1-2,9-10H2,(H,21,22);3H2,1-2H3.

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

4-[5-[[5-(4-bromophenyl)furan-2-yl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid;propane has a molecular weight of 498.46 g/mol, XLogP of 5.76, 7 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]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid;propane is sourced from PubChem (CID 142878493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142878493 — identifiers, structure, computed properties (public domain)

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