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

C26H21FN2O4S — CID 4764820

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

3-[[3-ethyl-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (PubChem CID 4764820) has the molecular formula C26H21FN2O4S and a molecular weight of 476.53 g/mol. Its IUPAC name is 3-[[3-ethyl-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[3-ethyl-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• PubChem CID: 4764820
• Molecular Formula: C26H21FN2O4S
• Molecular Weight: 476.53 g/mol
• Exact Mass: 476.12
• IUPAC Name: 3-[[3-ethyl-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
• SMILES: CCN1C(=O)C(=Cc2ccccc2OCc2cccc(F)c2)S/C1=N\c1cccc(C(=O)O)c1
• InChI: InChI=1S/C26H21FN2O4S/c1-2-29-24(30)23(34-26(29)28-21-11-6-9-19(14-21)25(31)32)15-18-8-3-4-12-22(18)33-16-17-7-5-10-20(27)13-17/h3-15H,2,16H2,1H3,(H,31,32)/b23-15?,28-26-
• InChIKey: AXPAXYYIBXJMIC-OIRCEPEZSA-N
• XLogP: 5.73
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.53
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[3-ethyl-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid (CID 4764820) is 3-[[3-ethyl-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid.

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

The canonical SMILES for 3-[[3-ethyl-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is CCN1C(=O)C(=Cc2ccccc2OCc2cccc(F)c2)S/C1=N\c1cccc(C(=O)O)c1.

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

The InChIKey is AXPAXYYIBXJMIC-OIRCEPEZSA-N. The full InChI is InChI=1S/C26H21FN2O4S/c1-2-29-24(30)23(34-26(29)28-21-11-6-9-19(14-21)25(31)32)15-18-8-3-4-12-22(18)33-16-17-7-5-10-20(27)13-17/h3-15H,2,16H2,1H3,(H,31,32)/b23-15?,28-26-.

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

3-[[3-ethyl-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid has a molecular weight of 476.53 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-ethyl-5-[[2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid is sourced from PubChem (CID 4764820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).