4-[[2-chloro-6-ethoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

C26H25ClN2O8S — CID 126137878

About 4-[[2-chloro-6-ethoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[2-chloro-6-ethoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126137878) has the molecular formula C26H25ClN2O8S and a molecular weight of 561.01 g/mol. Its IUPAC name is 4-[[2-chloro-6-ethoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-chloro-6-ethoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126137878
• Molecular Formula: C26H25ClN2O8S
• Molecular Weight: 561.01 g/mol
• Exact Mass: 560.10
• IUPAC Name: 4-[[2-chloro-6-ethoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H25ClN2O8S/c1-2-36-20-12-17(11-19(27)23(20)37-15-16-3-5-18(6-4-16)25(32)33)13-21-24(31)29(26(34)38-21)14-22(30)28-7-9-35-10-8-28/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,32,33)/b21-13+
• InChIKey: IYQZPWFJIRFEOH-FYJGNVAPSA-N
• XLogP: 3.91
• TPSA: 122.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.01
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-chloro-6-ethoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[2-chloro-6-ethoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126137878) is 4-[[2-chloro-6-ethoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[2-chloro-6-ethoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[2-chloro-6-ethoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is CCOc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[2-chloro-6-ethoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is IYQZPWFJIRFEOH-FYJGNVAPSA-N. The full InChI is InChI=1S/C26H25ClN2O8S/c1-2-36-20-12-17(11-19(27)23(20)37-15-16-3-5-18(6-4-16)25(32)33)13-21-24(31)29(26(34)38-21)14-22(30)28-7-9-35-10-8-28/h3-6,11-13H,2,7-10,14-15H2,1H3,(H,32,33)/b21-13+.

What are the key properties of 4-[[2-chloro-6-ethoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

4-[[2-chloro-6-ethoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 561.01 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-chloro-6-ethoxy-4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126137878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).