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

C26H22N2O6S — CID 126355382

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

2-[5-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126355382) 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-(4-propan-2-ylanilino)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-(4-propan-2-ylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 126355382
• 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-(4-propan-2-ylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccccc4C(=O)O)o3)C2=O)cc1
• InChI: InChI=1S/C26H22N2O6S/c1-15(2)16-7-9-17(10-8-16)27-23(29)14-28-24(30)22(35-26(28)33)13-18-11-12-21(34-18)19-5-3-4-6-20(19)25(31)32/h3-13,15H,14H2,1-2H3,(H,27,29)(H,31,32)/b22-13-
• InChIKey: VQEXAYHMJRKKRK-XKZIYDEJSA-N
• XLogP: 5.44
• TPSA: 116.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	5.44
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-(4-propan-2-ylanilino)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-(4-propan-2-ylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 126355382) is 2-[5-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-propan-2-ylanilino)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-(4-propan-2-ylanilino)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-(4-propan-2-ylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is CC(C)c1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccccc4C(=O)O)o3)C2=O)cc1.

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

The InChIKey is VQEXAYHMJRKKRK-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-15(2)16-7-9-17(10-8-16)27-23(29)14-28-24(30)22(35-26(28)33)13-18-11-12-21(34-18)19-5-3-4-6-20(19)25(31)32/h3-13,15H,14H2,1-2H3,(H,27,29)(H,31,32)/b22-13-.

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

2-[5-[(Z)-[2,4-dioxo-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 490.54 g/mol, XLogP of 5.44, 7 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-(4-propan-2-ylanilino)ethyl]-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126355382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).