6-[5-[[5-(5-chloro-2-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid

C20H17ClFNO5S — CID 72655267

About 6-[5-[[5-(5-chloro-2-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid

6-[5-[[5-(5-chloro-2-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid (PubChem CID 72655267) has the molecular formula C20H17ClFNO5S and a molecular weight of 437.88 g/mol. Its IUPAC name is 6-[5-[[5-(5-chloro-2-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[5-[[5-(5-chloro-2-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid
• PubChem CID: 72655267
• Molecular Formula: C20H17ClFNO5S
• Molecular Weight: 437.88 g/mol
• Exact Mass: 437.05
• IUPAC Name: 6-[5-[[5-(5-chloro-2-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid
• SMILES: O=C(O)CCCCCN1C(=O)SC(=Cc2ccc(-c3cc(Cl)ccc3F)o2)C1=O
• InChI: InChI=1S/C20H17ClFNO5S/c21-12-5-7-15(22)14(10-12)16-8-6-13(28-16)11-17-19(26)23(20(27)29-17)9-3-1-2-4-18(24)25/h5-8,10-11H,1-4,9H2,(H,24,25)
• InChIKey: QTQMNKDWTJKTLC-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 87.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.88
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-[[5-(5-chloro-2-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid?

The IUPAC name of 6-[5-[[5-(5-chloro-2-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid (CID 72655267) is 6-[5-[[5-(5-chloro-2-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid.

What is the SMILES notation for 6-[5-[[5-(5-chloro-2-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid?

The canonical SMILES for 6-[5-[[5-(5-chloro-2-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)SC(=Cc2ccc(-c3cc(Cl)ccc3F)o2)C1=O.

What is the InChIKey of 6-[5-[[5-(5-chloro-2-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid?

The InChIKey is QTQMNKDWTJKTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO5S/c21-12-5-7-15(22)14(10-12)16-8-6-13(28-16)11-17-19(26)23(20(27)29-17)9-3-1-2-4-18(24)25/h5-8,10-11H,1-4,9H2,(H,24,25).

What are the key properties of 6-[5-[[5-(5-chloro-2-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid?

6-[5-[[5-(5-chloro-2-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid has a molecular weight of 437.88 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[[5-(5-chloro-2-fluorophenyl)furan-2-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]hexanoic acid is sourced from PubChem (CID 72655267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).