4-[[3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

C26H19FI2N2O4S — CID 4766322

About 4-[[3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid

4-[[3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 4766322) has the molecular formula C26H19FI2N2O4S and a molecular weight of 728.32 g/mol. Its IUPAC name is 4-[[3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 4766322
• Molecular Formula: C26H19FI2N2O4S
• Molecular Weight: 728.32 g/mol
• Exact Mass: 727.91
• IUPAC Name: 4-[[3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCN1C(=O)C(=Cc2cc(I)c(OCc3ccc(F)cc3)c(I)c2)S/C1=N\c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H19FI2N2O4S/c1-2-31-24(32)22(36-26(31)30-19-9-5-17(6-10-19)25(33)34)13-16-11-20(28)23(21(29)12-16)35-14-15-3-7-18(27)8-4-15/h3-13H,2,14H2,1H3,(H,33,34)/b22-13?,30-26-
• InChIKey: KEMJRRTYATUTKD-MKTDTUGESA-N
• XLogP: 6.94
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.32
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The IUPAC name of 4-[[3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 4766322) is 4-[[3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

What is the SMILES notation for 4-[[3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The canonical SMILES for 4-[[3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)C(=Cc2cc(I)c(OCc3ccc(F)cc3)c(I)c2)S/C1=N\c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

The InChIKey is KEMJRRTYATUTKD-MKTDTUGESA-N. The full InChI is InChI=1S/C26H19FI2N2O4S/c1-2-31-24(32)22(36-26(31)30-19-9-5-17(6-10-19)25(33)34)13-16-11-20(28)23(21(29)12-16)35-14-15-3-7-18(27)8-4-15/h3-13H,2,14H2,1H3,(H,33,34)/b22-13?,30-26-.

What are the key properties of 4-[[3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid?

4-[[3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 728.32 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-ethyl-5-[[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 4766322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).