2-[5-[(Z)-[2,4-dioxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

C26H22N2O6S — CID 126379045

About 2-[5-[(Z)-[2,4-dioxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

2-[5-[(Z)-[2,4-dioxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126379045) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is 2-[5-[(Z)-[2,4-dioxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[(Z)-[2,4-dioxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 126379045
• Molecular Formula: C26H22N2O6S
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.12
• IUPAC Name: 2-[5-[(Z)-[2,4-dioxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccccc4C(=O)O)o3)C2=O)c(C)c1
• InChI: InChI=1S/C26H22N2O6S/c1-14-10-15(2)23(16(3)11-14)27-22(29)13-28-24(30)21(35-26(28)33)12-17-8-9-20(34-17)18-6-4-5-7-19(18)25(31)32/h4-12H,13H2,1-3H3,(H,27,29)(H,31,32)/b21-12-
• InChIKey: PWXMDFZNHYGREX-MTJSOVHGSA-N
• XLogP: 5.25
• TPSA: 116.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
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 2-[5-[(Z)-[2,4-dioxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-[5-[(Z)-[2,4-dioxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 126379045) is 2-[5-[(Z)-[2,4-dioxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 2-[5-[(Z)-[2,4-dioxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 2-[5-[(Z)-[2,4-dioxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is Cc1cc(C)c(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccccc4C(=O)O)o3)C2=O)c(C)c1.

What is the InChIKey of 2-[5-[(Z)-[2,4-dioxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is PWXMDFZNHYGREX-MTJSOVHGSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-14-10-15(2)23(16(3)11-14)27-22(29)13-28-24(30)21(35-26(28)33)12-17-8-9-20(34-17)18-6-4-5-7-19(18)25(31)32/h4-12H,13H2,1-3H3,(H,27,29)(H,31,32)/b21-12-.

What are the key properties of 2-[5-[(Z)-[2,4-dioxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

2-[5-[(Z)-[2,4-dioxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 490.54 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(Z)-[2,4-dioxo-3-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126379045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).