3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C26H26I2N2O4S — CID 3600137

About 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 3600137) has the molecular formula C26H26I2N2O4S and a molecular weight of 716.38 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 3600137
• Molecular Formula: C26H26I2N2O4S
• Molecular Weight: 716.38 g/mol
• Exact Mass: 715.97
• IUPAC Name: 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(COc2c(I)cc(C=C3SC(=O)N(CC(=O)N4CCCCCC4)C3=O)cc2I)cc1
• InChI: InChI=1S/C26H26I2N2O4S/c1-17-6-8-18(9-7-17)16-34-24-20(27)12-19(13-21(24)28)14-22-25(32)30(26(33)35-22)15-23(31)29-10-4-2-3-5-11-29/h6-9,12-14H,2-5,10-11,15-16H2,1H3
• InChIKey: ZYGLLIUPKHTUIM-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.38
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'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 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 3600137) is 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccc(COc2c(I)cc(C=C3SC(=O)N(CC(=O)N4CCCCCC4)C3=O)cc2I)cc1.

What is the InChIKey of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is ZYGLLIUPKHTUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26I2N2O4S/c1-17-6-8-18(9-7-17)16-34-24-20(27)12-19(13-21(24)28)14-22-25(32)30(26(33)35-22)15-23(31)29-10-4-2-3-5-11-29/h6-9,12-14H,2-5,10-11,15-16H2,1H3.

What are the key properties of 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 716.38 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(azepan-1-yl)-2-oxoethyl]-5-[[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3600137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).