3-[5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

C24H16FNO4S2 — CID 3445754

About 3-[5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid

3-[5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (PubChem CID 3445754) has the molecular formula C24H16FNO4S2 and a molecular weight of 465.53 g/mol. Its IUPAC name is 3-[5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
• PubChem CID: 3445754
• Molecular Formula: C24H16FNO4S2
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.05
• IUPAC Name: 3-[5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid
• SMILES: O=C(O)c1cccc(N2C(=O)C(=Cc3cccc(OCc4ccc(F)cc4)c3)SC2=S)c1
• InChI: InChI=1S/C24H16FNO4S2/c25-18-9-7-15(8-10-18)14-30-20-6-1-3-16(11-20)12-21-22(27)26(24(31)32-21)19-5-2-4-17(13-19)23(28)29/h1-13H,14H2,(H,28,29)
• InChIKey: ABGWQSOZYZETPI-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	5.51
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 3-[5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

The IUPAC name of 3-[5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid (CID 3445754) is 3-[5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid.

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

The canonical SMILES for 3-[5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is O=C(O)c1cccc(N2C(=O)C(=Cc3cccc(OCc4ccc(F)cc4)c3)SC2=S)c1.

What is the InChIKey of 3-[5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid?

The InChIKey is ABGWQSOZYZETPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FNO4S2/c25-18-9-7-15(8-10-18)14-30-20-6-1-3-16(11-20)12-21-22(27)26(24(31)32-21)19-5-2-4-17(13-19)23(28)29/h1-13H,14H2,(H,28,29).

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

3-[5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid has a molecular weight of 465.53 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[3-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzoic acid is sourced from PubChem (CID 3445754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).