2-[[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

C26H19IN2O4S — CID 126163854

About 2-[[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile

2-[[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (PubChem CID 126163854) has the molecular formula C26H19IN2O4S and a molecular weight of 582.42 g/mol. Its IUPAC name is 2-[[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• PubChem CID: 126163854
• Molecular Formula: C26H19IN2O4S
• Molecular Weight: 582.42 g/mol
• Exact Mass: 582.01
• IUPAC Name: 2-[[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile
• SMILES: COc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCc1ccc(I)cc1
• InChI: InChI=1S/C26H19IN2O4S/c1-32-23-12-18(8-11-22(23)33-16-17-6-9-21(27)10-7-17)13-24-25(30)29(26(31)34-24)15-20-5-3-2-4-19(20)14-28/h2-13H,15-16H2,1H3/b24-13-
• InChIKey: WBKGVLIKZUHBOL-CFRMEGHHSA-N
• XLogP: 5.99
• TPSA: 79.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.42
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

The IUPAC name of 2-[[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile (CID 126163854) is 2-[[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile.

What is the SMILES notation for 2-[[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

The canonical SMILES for 2-[[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is COc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCc1ccc(I)cc1.

What is the InChIKey of 2-[[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

The InChIKey is WBKGVLIKZUHBOL-CFRMEGHHSA-N. The full InChI is InChI=1S/C26H19IN2O4S/c1-32-23-12-18(8-11-22(23)33-16-17-6-9-21(27)10-7-17)13-24-25(30)29(26(31)34-24)15-20-5-3-2-4-19(20)14-28/h2-13H,15-16H2,1H3/b24-13-.

What are the key properties of 2-[[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile?

2-[[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile has a molecular weight of 582.42 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5Z)-5-[[4-[(4-iodophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 126163854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).