5-[[2-methoxy-4-[(Z)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid

C26H22N2O9S — CID 126391012

About 5-[[2-methoxy-4-[(Z)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid

5-[[2-methoxy-4-[(Z)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 126391012) has the molecular formula C26H22N2O9S and a molecular weight of 538.53 g/mol. Its IUPAC name is 5-[[2-methoxy-4-[(Z)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[2-methoxy-4-[(Z)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
• PubChem CID: 126391012
• Molecular Formula: C26H22N2O9S
• Molecular Weight: 538.53 g/mol
• Exact Mass: 538.10
• IUPAC Name: 5-[[2-methoxy-4-[(Z)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
• SMILES: COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4ccc(C(=O)O)o4)c(OC)c3)C2=O)cc1
• InChI: InChI=1S/C26H22N2O9S/c1-34-17-6-4-16(5-7-17)27-23(29)13-28-24(30)22(38-26(28)33)12-15-3-9-19(21(11-15)35-2)36-14-18-8-10-20(37-18)25(31)32/h3-12H,13-14H2,1-2H3,(H,27,29)(H,31,32)/b22-12-
• InChIKey: UCLYWHBIIFSUTF-UUYOSTAYSA-N
• XLogP: 4.25
• TPSA: 144.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.53
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 5-[[2-methoxy-4-[(Z)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?

The IUPAC name of 5-[[2-methoxy-4-[(Z)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid (CID 126391012) is 5-[[2-methoxy-4-[(Z)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid.

What is the SMILES notation for 5-[[2-methoxy-4-[(Z)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?

The canonical SMILES for 5-[[2-methoxy-4-[(Z)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid is COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCc4ccc(C(=O)O)o4)c(OC)c3)C2=O)cc1.

What is the InChIKey of 5-[[2-methoxy-4-[(Z)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?

The InChIKey is UCLYWHBIIFSUTF-UUYOSTAYSA-N. The full InChI is InChI=1S/C26H22N2O9S/c1-34-17-6-4-16(5-7-17)27-23(29)13-28-24(30)22(38-26(28)33)12-15-3-9-19(21(11-15)35-2)36-14-18-8-10-20(37-18)25(31)32/h3-12H,13-14H2,1-2H3,(H,27,29)(H,31,32)/b22-12-.

What are the key properties of 5-[[2-methoxy-4-[(Z)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?

5-[[2-methoxy-4-[(Z)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 538.53 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-methoxy-4-[(Z)-[3-[2-(4-methoxyanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 126391012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).