4-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid

C26H26N2O7S — CID 126393718

About 4-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid

4-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126393718) has the molecular formula C26H26N2O7S and a molecular weight of 510.57 g/mol. Its IUPAC name is 4-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126393718
• Molecular Formula: C26H26N2O7S
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.15
• IUPAC Name: 4-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
• SMILES: COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)ccc1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H26N2O7S/c1-34-21-13-18(7-10-20(21)35-16-17-5-8-19(9-6-17)25(31)32)14-22-24(30)28(26(33)36-22)15-23(29)27-11-3-2-4-12-27/h5-10,13-14H,2-4,11-12,15-16H2,1H3,(H,31,32)/b22-14-
• InChIKey: ZOLBALFSFNDGLL-HMAPJEAMSA-N
• XLogP: 4.02
• TPSA: 113.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
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-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid (CID 126393718) is 4-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid is COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)ccc1OCc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?

The InChIKey is ZOLBALFSFNDGLL-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H26N2O7S/c1-34-21-13-18(7-10-20(21)35-16-17-5-8-19(9-6-17)25(31)32)14-22-24(30)28(26(33)36-22)15-23(29)27-11-3-2-4-12-27/h5-10,13-14H,2-4,11-12,15-16H2,1H3,(H,31,32)/b22-14-.

What are the key properties of 4-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid?

4-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 510.57 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126393718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).