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

C25H24INO8S — CID 126017873

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

3-[[2-ethoxy-4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzoic acid (PubChem CID 126017873) has the molecular formula C25H24INO8S and a molecular weight of 625.44 g/mol. Its IUPAC name is 3-[[2-ethoxy-4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-ethoxy-4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzoic acid
• PubChem CID: 126017873
• Molecular Formula: C25H24INO8S
• Molecular Weight: 625.44 g/mol
• Exact Mass: 625.03
• IUPAC Name: 3-[[2-ethoxy-4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzoic acid
• SMILES: CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(I)c(OCc3cccc(C(=O)O)c3)c(OCC)c2)C1=O
• InChI: InChI=1S/C25H24INO8S/c1-4-33-19-11-16(12-20-22(28)27(25(32)36-20)14(3)24(31)34-5-2)10-18(26)21(19)35-13-15-7-6-8-17(9-15)23(29)30/h6-12,14H,4-5,13H2,1-3H3,(H,29,30)/b20-12+/t14-/m0/s1
• InChIKey: GVWMNNUMGASLHC-PVGUKEHMSA-N
• XLogP: 4.95
• TPSA: 119.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.44
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 3-[[2-ethoxy-4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzoic acid (CID 126017873) is 3-[[2-ethoxy-4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzoic acid.

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

The canonical SMILES for 3-[[2-ethoxy-4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzoic acid is CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(I)c(OCc3cccc(C(=O)O)c3)c(OCC)c2)C1=O.

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

The InChIKey is GVWMNNUMGASLHC-PVGUKEHMSA-N. The full InChI is InChI=1S/C25H24INO8S/c1-4-33-19-11-16(12-20-22(28)27(25(32)36-20)14(3)24(31)34-5-2)10-18(26)21(19)35-13-15-7-6-8-17(9-15)23(29)30/h6-12,14H,4-5,13H2,1-3H3,(H,29,30)/b20-12+/t14-/m0/s1.

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

3-[[2-ethoxy-4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzoic acid has a molecular weight of 625.44 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-ethoxy-4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-iodophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126017873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).