4-[[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid

C25H19NO5S — CID 1232058

About 4-[[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid

4-[[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (PubChem CID 1232058) has the molecular formula C25H19NO5S and a molecular weight of 445.50 g/mol. Its IUPAC name is 4-[[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 1232058
• Molecular Formula: C25H19NO5S
• Molecular Weight: 445.50 g/mol
• Exact Mass: 445.10
• IUPAC Name: 4-[[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid
• SMILES: O=C(O)c1ccc(COc2ccc(C=C3SC(=O)N(Cc4ccccc4)C3=O)cc2)cc1
• InChI: InChI=1S/C25H19NO5S/c27-23-22(32-25(30)26(23)15-18-4-2-1-3-5-18)14-17-8-12-21(13-9-17)31-16-19-6-10-20(11-7-19)24(28)29/h1-14H,15-16H2,(H,28,29)
• InChIKey: HBIWSQZBIJYGNF-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.50
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid (CID 1232058) is 4-[[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is O=C(O)c1ccc(COc2ccc(C=C3SC(=O)N(Cc4ccccc4)C3=O)cc2)cc1.

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

The InChIKey is HBIWSQZBIJYGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO5S/c27-23-22(32-25(30)26(23)15-18-4-2-1-3-5-18)14-17-8-12-21(13-9-17)31-16-19-6-10-20(11-7-19)24(28)29/h1-14H,15-16H2,(H,28,29).

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

4-[[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid has a molecular weight of 445.50 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 1232058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).