4-[[2-iodo-4-[(E)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

C27H21IN2O6S — CID 6038764

About 4-[[2-iodo-4-[(E)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-iodo-4-[(E)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 6038764) has the molecular formula C27H21IN2O6S and a molecular weight of 628.44 g/mol. Its IUPAC name is 4-[[2-iodo-4-[(E)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-iodo-4-[(E)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 6038764
• Molecular Formula: C27H21IN2O6S
• Molecular Weight: 628.44 g/mol
• Exact Mass: 628.02
• IUPAC Name: 4-[[2-iodo-4-[(E)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccc(C(=O)O)cc4)c(I)c3)C2=O)cc1
• InChI: InChI=1S/C27H21IN2O6S/c1-16-2-9-20(10-3-16)29-24(31)14-30-25(32)23(37-27(30)35)13-18-6-11-22(21(28)12-18)36-15-17-4-7-19(8-5-17)26(33)34/h2-13H,14-15H2,1H3,(H,29,31)(H,33,34)/b23-13+
• InChIKey: XUNNPBAMIRQCRW-YDZHTSKRSA-N
• XLogP: 5.55
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.44
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
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 4-[[2-iodo-4-[(E)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-iodo-4-[(E)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 6038764) is 4-[[2-iodo-4-[(E)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-iodo-4-[(E)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-iodo-4-[(E)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCc4ccc(C(=O)O)cc4)c(I)c3)C2=O)cc1.

What is the InChIKey of 4-[[2-iodo-4-[(E)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is XUNNPBAMIRQCRW-YDZHTSKRSA-N. The full InChI is InChI=1S/C27H21IN2O6S/c1-16-2-9-20(10-3-16)29-24(31)14-30-25(32)23(37-27(30)35)13-18-6-11-22(21(28)12-18)36-15-17-4-7-19(8-5-17)26(33)34/h2-13H,14-15H2,1H3,(H,29,31)(H,33,34)/b23-13+.

What are the key properties of 4-[[2-iodo-4-[(E)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

4-[[2-iodo-4-[(E)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 628.44 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-iodo-4-[(E)-[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 6038764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).