3-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid

C28H29IN2O7S — CID 4237276

About 3-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid

3-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid (PubChem CID 4237276) has the molecular formula C28H29IN2O7S and a molecular weight of 664.52 g/mol. Its IUPAC name is 3-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
• PubChem CID: 4237276
• Molecular Formula: C28H29IN2O7S
• Molecular Weight: 664.52 g/mol
• Exact Mass: 664.07
• IUPAC Name: 3-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc(I)c1OCc1cccc(C(=O)O)c1
• InChI: InChI=1S/C28H29IN2O7S/c1-2-37-22-14-19(13-21(29)25(22)38-17-18-8-7-9-20(12-18)27(34)35)15-23-26(33)31(28(36)39-23)16-24(32)30-10-5-3-4-6-11-30/h7-9,12-15H,2-6,10-11,16-17H2,1H3,(H,34,35)
• InChIKey: IJKIEEBLEYCQTB-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.52
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 3-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid (CID 4237276) is 3-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid is CCOc1cc(C=C2SC(=O)N(CC(=O)N3CCCCCC3)C2=O)cc(I)c1OCc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid?

The InChIKey is IJKIEEBLEYCQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29IN2O7S/c1-2-37-22-14-19(13-21(29)25(22)38-17-18-8-7-9-20(12-18)27(34)35)15-23-26(33)31(28(36)39-23)16-24(32)30-10-5-3-4-6-11-30/h7-9,12-15H,2-6,10-11,16-17H2,1H3,(H,34,35).

What are the key properties of 3-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid?

3-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid has a molecular weight of 664.52 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid is sourced from PubChem (CID 4237276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).