3-[5-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

C24H17ClN2O6S — CID 126224001

About 3-[5-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

3-[5-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126224001) has the molecular formula C24H17ClN2O6S and a molecular weight of 496.93 g/mol. Its IUPAC name is 3-[5-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 126224001
• Molecular Formula: C24H17ClN2O6S
• Molecular Weight: 496.93 g/mol
• Exact Mass: 496.05
• IUPAC Name: 3-[5-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)C1=O
• InChI: InChI=1S/C24H17ClN2O6S/c1-13-5-6-16(25)10-18(13)26-21(28)12-27-22(29)20(34-24(27)32)11-17-7-8-19(33-17)14-3-2-4-15(9-14)23(30)31/h2-11H,12H2,1H3,(H,26,28)(H,30,31)/b20-11+
• InChIKey: WTHSSPPYDBOGSG-RGVLZGJSSA-N
• XLogP: 5.28
• TPSA: 116.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.93
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_G(7)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 3-[5-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid (CID 126224001) is 3-[5-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 3-[5-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 3-[5-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is Cc1ccc(Cl)cc1NC(=O)CN1C(=O)S/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)C1=O.

What is the InChIKey of 3-[5-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is WTHSSPPYDBOGSG-RGVLZGJSSA-N. The full InChI is InChI=1S/C24H17ClN2O6S/c1-13-5-6-16(25)10-18(13)26-21(28)12-27-22(29)20(34-24(27)32)11-17-7-8-19(33-17)14-3-2-4-15(9-14)23(30)31/h2-11H,12H2,1H3,(H,26,28)(H,30,31)/b20-11+.

What are the key properties of 3-[5-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid?

3-[5-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 496.93 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(E)-[3-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126224001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).