2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid

C20H15FINO6S — CID 1229534

About 2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid

2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid (PubChem CID 1229534) has the molecular formula C20H15FINO6S and a molecular weight of 543.31 g/mol. Its IUPAC name is 2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
• PubChem CID: 1229534
• Molecular Formula: C20H15FINO6S
• Molecular Weight: 543.31 g/mol
• Exact Mass: 542.96
• IUPAC Name: 2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
• SMILES: COc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cc(I)c1OCC(=O)O
• InChI: InChI=1S/C20H15FINO6S/c1-28-15-7-12(6-14(22)18(15)29-10-17(24)25)8-16-19(26)23(20(27)30-16)9-11-2-4-13(21)5-3-11/h2-8H,9-10H2,1H3,(H,24,25)/b16-8+
• InChIKey: XNTMJYAJHIWYCO-LZYBPNLTSA-N
• XLogP: 4.14
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.31
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid (CID 1229534) is 2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid?

The canonical SMILES for 2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid is COc1cc(/C=C2/SC(=O)N(Cc3ccc(F)cc3)C2=O)cc(I)c1OCC(=O)O.

What is the InChIKey of 2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid?

The InChIKey is XNTMJYAJHIWYCO-LZYBPNLTSA-N. The full InChI is InChI=1S/C20H15FINO6S/c1-28-15-7-12(6-14(22)18(15)29-10-17(24)25)8-16-19(26)23(20(27)30-16)9-11-2-4-13(21)5-3-11/h2-8H,9-10H2,1H3,(H,24,25)/b16-8+.

What are the key properties of 2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid?

2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid has a molecular weight of 543.31 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 1229534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).