4-[5-[(3,5-diphenylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C24H19NO4S2 — CID 72655309

About 4-[5-[(3,5-diphenylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[5-[(3,5-diphenylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72655309) has the molecular formula C24H19NO4S2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 4-[5-[(3,5-diphenylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[(3,5-diphenylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 72655309
• Molecular Formula: C24H19NO4S2
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.08
• IUPAC Name: 4-[5-[(3,5-diphenylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: O=C(O)CCCN1C(=O)C(=Cc2oc(-c3ccccc3)cc2-c2ccccc2)SC1=S
• InChI: InChI=1S/C24H19NO4S2/c26-22(27)12-7-13-25-23(28)21(31-24(25)30)15-20-18(16-8-3-1-4-9-16)14-19(29-20)17-10-5-2-6-11-17/h1-6,8-11,14-15H,7,12-13H2,(H,26,27)
• InChIKey: TYTYQOWDARNAMX-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 70.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	5.68
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-[(3,5-diphenylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[5-[(3,5-diphenylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 72655309) is 4-[5-[(3,5-diphenylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

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

The canonical SMILES for 4-[5-[(3,5-diphenylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is O=C(O)CCCN1C(=O)C(=Cc2oc(-c3ccccc3)cc2-c2ccccc2)SC1=S.

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

The InChIKey is TYTYQOWDARNAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4S2/c26-22(27)12-7-13-25-23(28)21(31-24(25)30)15-20-18(16-8-3-1-4-9-16)14-19(29-20)17-10-5-2-6-11-17/h1-6,8-11,14-15H,7,12-13H2,(H,26,27).

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

4-[5-[(3,5-diphenylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 449.55 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(3,5-diphenylfuran-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72655309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).