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

C28H23FN2O7S — CID 126247123

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

4-[[2-ethoxy-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126247123) has the molecular formula C28H23FN2O7S and a molecular weight of 550.56 g/mol. Its IUPAC name is 4-[[2-ethoxy-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-ethoxy-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126247123
• Molecular Formula: C28H23FN2O7S
• Molecular Weight: 550.56 g/mol
• Exact Mass: 550.12
• IUPAC Name: 4-[[2-ethoxy-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)ccc1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C28H23FN2O7S/c1-2-37-23-12-18(8-11-22(23)38-16-17-6-9-19(10-7-17)27(34)35)13-24-26(33)31(28(36)39-24)15-25(32)30-21-5-3-4-20(29)14-21/h3-14H,2,15-16H2,1H3,(H,30,32)(H,34,35)/b24-13+
• InChIKey: MHCPYSSQWCEMAO-ZMOGYAJESA-N
• XLogP: 5.18
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.56
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-ethoxy-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-ethoxy-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126247123) is 4-[[2-ethoxy-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[2-ethoxy-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)ccc1OCc1ccc(C(=O)O)cc1.

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

The InChIKey is MHCPYSSQWCEMAO-ZMOGYAJESA-N. The full InChI is InChI=1S/C28H23FN2O7S/c1-2-37-23-12-18(8-11-22(23)38-16-17-6-9-19(10-7-17)27(34)35)13-24-26(33)31(28(36)39-24)15-25(32)30-21-5-3-4-20(29)14-21/h3-14H,2,15-16H2,1H3,(H,30,32)(H,34,35)/b24-13+.

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

4-[[2-ethoxy-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 550.56 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-ethoxy-4-[(E)-[3-[2-(3-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126247123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).