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

C24H22INO8S — CID 126016607

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

4-[[4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126016607) has the molecular formula C24H22INO8S and a molecular weight of 611.41 g/mol. Its IUPAC name is 4-[[4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126016607
• Molecular Formula: C24H22INO8S
• Molecular Weight: 611.41 g/mol
• Exact Mass: 611.01
• IUPAC Name: 4-[[4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
• SMILES: CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O
• InChI: InChI=1S/C24H22INO8S/c1-4-33-23(30)13(2)26-21(27)19(35-24(26)31)11-15-9-17(25)20(18(10-15)32-3)34-12-14-5-7-16(8-6-14)22(28)29/h5-11,13H,4,12H2,1-3H3,(H,28,29)/b19-11+/t13-/m0/s1
• InChIKey: AYOQOBHIPCJKKY-MDBUFAAASA-N
• XLogP: 4.56
• TPSA: 119.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.41
LogP ≤ 5	4.56
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 4-[[4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid (CID 126016607) is 4-[[4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid.

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

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

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

The InChIKey is AYOQOBHIPCJKKY-MDBUFAAASA-N. The full InChI is InChI=1S/C24H22INO8S/c1-4-33-23(30)13(2)26-21(27)19(35-24(26)31)11-15-9-17(25)20(18(10-15)32-3)34-12-14-5-7-16(8-6-14)22(28)29/h5-11,13H,4,12H2,1-3H3,(H,28,29)/b19-11+/t13-/m0/s1.

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

4-[[4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 611.41 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(E)-[3-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126016607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).