3-[[2-chloro-4-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid

C29H25ClN2O8S — CID 126100671

About 3-[[2-chloro-4-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid

3-[[2-chloro-4-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126100671) has the molecular formula C29H25ClN2O8S and a molecular weight of 597.05 g/mol. Its IUPAC name is 3-[[2-chloro-4-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-chloro-4-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126100671
• Molecular Formula: C29H25ClN2O8S
• Molecular Weight: 597.05 g/mol
• Exact Mass: 596.10
• IUPAC Name: 3-[[2-chloro-4-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
• SMILES: CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)c(OCc4cccc(C(=O)O)c4)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C29H25ClN2O8S/c1-3-39-21-9-7-20(8-10-21)31-25(33)15-32-27(34)24(41-29(32)37)14-18-12-22(30)26(23(13-18)38-2)40-16-17-5-4-6-19(11-17)28(35)36/h4-14H,3,15-16H2,1-2H3,(H,31,33)(H,35,36)/b24-14+
• InChIKey: DBIZVKWFEALSQT-ZVHZXABRSA-N
• XLogP: 5.70
• TPSA: 131.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.05
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
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 3-[[2-chloro-4-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2-chloro-4-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126100671) is 3-[[2-chloro-4-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

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

The canonical SMILES for 3-[[2-chloro-4-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3cc(Cl)c(OCc4cccc(C(=O)O)c4)c(OC)c3)C2=O)cc1.

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

The InChIKey is DBIZVKWFEALSQT-ZVHZXABRSA-N. The full InChI is InChI=1S/C29H25ClN2O8S/c1-3-39-21-9-7-20(8-10-21)31-25(33)15-32-27(34)24(41-29(32)37)14-18-12-22(30)26(23(13-18)38-2)40-16-17-5-4-6-19(11-17)28(35)36/h4-14H,3,15-16H2,1-2H3,(H,31,33)(H,35,36)/b24-14+.

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

3-[[2-chloro-4-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 597.05 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-4-[(E)-[3-[2-(4-ethoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126100671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).