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

C21H16ClIN2O7S — CID 126251567

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

2-[4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid (PubChem CID 126251567) has the molecular formula C21H16ClIN2O7S and a molecular weight of 602.79 g/mol. Its IUPAC name is 2-[4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
• PubChem CID: 126251567
• Molecular Formula: C21H16ClIN2O7S
• Molecular Weight: 602.79 g/mol
• Exact Mass: 601.94
• IUPAC Name: 2-[4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
• SMILES: COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(I)c1OCC(=O)O
• InChI: InChI=1S/C21H16ClIN2O7S/c1-31-15-7-11(6-13(23)19(15)32-10-18(27)28)8-16-20(29)25(21(30)33-16)9-17(26)24-14-5-3-2-4-12(14)22/h2-8H,9-10H2,1H3,(H,24,26)(H,27,28)/b16-8+
• InChIKey: SAFBLCJGGCJXOG-LZYBPNLTSA-N
• XLogP: 4.09
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.79
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid (CID 126251567) is 2-[4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-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-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid?

The canonical SMILES for 2-[4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc(I)c1OCC(=O)O.

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

The InChIKey is SAFBLCJGGCJXOG-LZYBPNLTSA-N. The full InChI is InChI=1S/C21H16ClIN2O7S/c1-31-15-7-11(6-13(23)19(15)32-10-18(27)28)8-16-20(29)25(21(30)33-16)9-17(26)24-14-5-3-2-4-12(14)22/h2-8H,9-10H2,1H3,(H,24,26)(H,27,28)/b16-8+.

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

2-[4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid has a molecular weight of 602.79 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126251567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).