4-[[4-[(E)-[3-[(2R)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid

C23H19I2NO7S — CID 126027458

About 4-[[4-[(E)-[3-[(2R)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid

4-[[4-[(E)-[3-[(2R)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid (PubChem CID 126027458) has the molecular formula C23H19I2NO7S and a molecular weight of 707.28 g/mol. Its IUPAC name is 4-[[4-[(E)-[3-[(2R)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(E)-[3-[(2R)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid
• PubChem CID: 126027458
• Molecular Formula: C23H19I2NO7S
• Molecular Weight: 707.28 g/mol
• Exact Mass: 706.90
• IUPAC Name: 4-[[4-[(E)-[3-[(2R)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid
• SMILES: CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(I)c2)C1=O
• InChI: InChI=1S/C23H19I2NO7S/c1-3-32-22(30)12(2)26-20(27)18(34-23(26)31)10-14-8-16(24)19(17(25)9-14)33-11-13-4-6-15(7-5-13)21(28)29/h4-10,12H,3,11H2,1-2H3,(H,28,29)/b18-10+/t12-/m1/s1
• InChIKey: UZMJWPYZSUMPTL-SGEFVQMOSA-N
• XLogP: 5.16
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.28
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 4-[[4-[(E)-[3-[(2R)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[(E)-[3-[(2R)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid (CID 126027458) is 4-[[4-[(E)-[3-[(2R)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-[(E)-[3-[(2R)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[4-[(E)-[3-[(2R)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid is CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(I)c2)C1=O.

What is the InChIKey of 4-[[4-[(E)-[3-[(2R)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid?

The InChIKey is UZMJWPYZSUMPTL-SGEFVQMOSA-N. The full InChI is InChI=1S/C23H19I2NO7S/c1-3-32-22(30)12(2)26-20(27)18(34-23(26)31)10-14-8-16(24)19(17(25)9-14)33-11-13-4-6-15(7-5-13)21(28)29/h4-10,12H,3,11H2,1-2H3,(H,28,29)/b18-10+/t12-/m1/s1.

What are the key properties of 4-[[4-[(E)-[3-[(2R)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid?

4-[[4-[(E)-[3-[(2R)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid has a molecular weight of 707.28 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(E)-[3-[(2R)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,6-diiodophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126027458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).