2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetic acid

C21H18INO5S — CID 126136023

About 2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetic acid

2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetic acid (PubChem CID 126136023) has the molecular formula C21H18INO5S and a molecular weight of 523.35 g/mol. Its IUPAC name is 2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetic acid
• PubChem CID: 126136023
• Molecular Formula: C21H18INO5S
• Molecular Weight: 523.35 g/mol
• Exact Mass: 523.00
• IUPAC Name: 2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetic acid
• SMILES: O=C(O)COc1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1I
• InChI: InChI=1S/C21H18INO5S/c22-16-11-15(8-9-17(16)28-13-19(24)25)12-18-20(26)23(21(27)29-18)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12H,4,7,10,13H2,(H,24,25)/b18-12+
• InChIKey: SEUDBOVDMQGXAL-LDADJPATSA-N
• XLogP: 4.42
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.35
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetic acid?

The IUPAC name of 2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetic acid (CID 126136023) is 2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetic acid?

The canonical SMILES for 2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetic acid is O=C(O)COc1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)cc1I.

What is the InChIKey of 2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetic acid?

The InChIKey is SEUDBOVDMQGXAL-LDADJPATSA-N. The full InChI is InChI=1S/C21H18INO5S/c22-16-11-15(8-9-17(16)28-13-19(24)25)12-18-20(26)23(21(27)29-18)10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12H,4,7,10,13H2,(H,24,25)/b18-12+.

What are the key properties of 2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetic acid?

2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetic acid has a molecular weight of 523.35 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]-2-iodophenoxy]acetic acid is sourced from PubChem (CID 126136023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).