(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

C26H22FIN2O2S — CID 126251412

About (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126251412) has the molecular formula C26H22FIN2O2S and a molecular weight of 572.44 g/mol. Its IUPAC name is (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126251412
• Molecular Formula: C26H22FIN2O2S
• Molecular Weight: 572.44 g/mol
• Exact Mass: 572.04
• IUPAC Name: (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)c(I)c2)S/C1=N\c1ccc(F)cc1
• InChI: InChI=1S/C26H22FIN2O2S/c1-3-30-25(31)24(33-26(30)29-21-10-8-20(27)9-11-21)15-18-7-12-23(22(28)14-18)32-16-19-6-4-5-17(2)13-19/h4-15H,3,16H2,1-2H3/b24-15+,29-26-
• InChIKey: PKMCLDUINNDOSR-MBSDTRKCSA-N
• XLogP: 6.94
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.44
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 126251412) is (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(OCc3cccc(C)c3)c(I)c2)S/C1=N\c1ccc(F)cc1.

What is the InChIKey of (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is PKMCLDUINNDOSR-MBSDTRKCSA-N. The full InChI is InChI=1S/C26H22FIN2O2S/c1-3-30-25(31)24(33-26(30)29-21-10-8-20(27)9-11-21)15-18-7-12-23(22(28)14-18)32-16-19-6-4-5-17(2)13-19/h4-15H,3,16H2,1-2H3/b24-15+,29-26-.

What are the key properties of (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

(5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 572.44 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-2-(4-fluorophenyl)imino-5-[[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126251412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).