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

C31H24ClNO6S — CID 21377295

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

3-[[2-chloro-6-ethoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 21377295) has the molecular formula C31H24ClNO6S and a molecular weight of 574.05 g/mol. Its IUPAC name is 3-[[2-chloro-6-ethoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-chloro-6-ethoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 21377295
• Molecular Formula: C31H24ClNO6S
• Molecular Weight: 574.05 g/mol
• Exact Mass: 573.10
• IUPAC Name: 3-[[2-chloro-6-ethoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: CCOc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1
• InChI: InChI=1S/C31H24ClNO6S/c1-2-38-26-15-20(14-25(32)28(26)39-18-19-7-5-10-22(13-19)30(35)36)16-27-29(34)33(31(37)40-27)17-23-11-6-9-21-8-3-4-12-24(21)23/h3-16H,2,17-18H2,1H3,(H,35,36)/b27-16+
• InChIKey: ROHDCUHPHPFVSK-JVWAILMASA-N
• XLogP: 7.41
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.05
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-6-ethoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2-chloro-6-ethoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 21377295) is 3-[[2-chloro-6-ethoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid.

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

The canonical SMILES for 3-[[2-chloro-6-ethoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is CCOc1cc(/C=C2/SC(=O)N(Cc3cccc4ccccc34)C2=O)cc(Cl)c1OCc1cccc(C(=O)O)c1.

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

The InChIKey is ROHDCUHPHPFVSK-JVWAILMASA-N. The full InChI is InChI=1S/C31H24ClNO6S/c1-2-38-26-15-20(14-25(32)28(26)39-18-19-7-5-10-22(13-19)30(35)36)16-27-29(34)33(31(37)40-27)17-23-11-6-9-21-8-3-4-12-24(21)23/h3-16H,2,17-18H2,1H3,(H,35,36)/b27-16+.

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

3-[[2-chloro-6-ethoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 574.05 g/mol, XLogP of 7.41, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-6-ethoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 21377295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).