(5E)-3-benzyl-2-benzylimino-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one

C32H26FIN2O3S — CID 126098904

About (5E)-3-benzyl-2-benzylimino-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one

(5E)-3-benzyl-2-benzylimino-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 126098904) has the molecular formula C32H26FIN2O3S and a molecular weight of 664.54 g/mol. Its IUPAC name is (5E)-3-benzyl-2-benzylimino-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-benzyl-2-benzylimino-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126098904
• Molecular Formula: C32H26FIN2O3S
• Molecular Weight: 664.54 g/mol
• Exact Mass: 664.07
• IUPAC Name: (5E)-3-benzyl-2-benzylimino-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(I)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C32H26FIN2O3S/c1-38-28-17-25(16-27(34)30(28)39-21-24-12-14-26(33)15-13-24)18-29-31(37)36(20-23-10-6-3-7-11-23)32(40-29)35-19-22-8-4-2-5-9-22/h2-18H,19-21H2,1H3/b29-18+,35-32-
• InChIKey: WYUMISAUHJXDSM-DUSCKAATSA-N
• XLogP: 7.69
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.54
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
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 (5E)-3-benzyl-2-benzylimino-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-benzyl-2-benzylimino-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one (CID 126098904) is (5E)-3-benzyl-2-benzylimino-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-benzyl-2-benzylimino-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-benzyl-2-benzylimino-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one is COc1cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc(I)c1OCc1ccc(F)cc1.

What is the InChIKey of (5E)-3-benzyl-2-benzylimino-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is WYUMISAUHJXDSM-DUSCKAATSA-N. The full InChI is InChI=1S/C32H26FIN2O3S/c1-38-28-17-25(16-27(34)30(28)39-21-24-12-14-26(33)15-13-24)18-29-31(37)36(20-23-10-6-3-7-11-23)32(40-29)35-19-22-8-4-2-5-9-22/h2-18H,19-21H2,1H3/b29-18+,35-32-.

What are the key properties of (5E)-3-benzyl-2-benzylimino-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one?

(5E)-3-benzyl-2-benzylimino-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 664.54 g/mol, XLogP of 7.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-2-benzylimino-5-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126098904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).