5-[5-[(E)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid

C25H18N2O8S2 — CID 126170161

About 5-[5-[(E)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid

5-[5-[(E)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 126170161) has the molecular formula C25H18N2O8S2 and a molecular weight of 538.56 g/mol. Its IUPAC name is 5-[5-[(E)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[(E)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 126170161
• Molecular Formula: C25H18N2O8S2
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.05
• IUPAC Name: 5-[5-[(E)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
• SMILES: CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)o3)C2=O)c1
• InChI: InChI=1S/C25H18N2O8S2/c1-36-18-4-2-3-16(10-18)26-21(28)12-27-22(29)20(37-25(27)34)11-17-5-6-19(35-17)13-7-14(23(30)31)9-15(8-13)24(32)33/h2-11H,12H2,1H3,(H,26,28)(H,30,31)(H,32,33)/b20-11+
• InChIKey: ZAJKSMANZFEDRY-RGVLZGJSSA-N
• XLogP: 4.74
• TPSA: 154.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 5-[5-[(E)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[5-[(E)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid (CID 126170161) is 5-[5-[(E)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid.

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

The canonical SMILES for 5-[5-[(E)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid is CSc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)o3)C2=O)c1.

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

The InChIKey is ZAJKSMANZFEDRY-RGVLZGJSSA-N. The full InChI is InChI=1S/C25H18N2O8S2/c1-36-18-4-2-3-16(10-18)26-21(28)12-27-22(29)20(37-25(27)34)11-17-5-6-19(35-17)13-7-14(23(30)31)9-15(8-13)24(32)33/h2-11H,12H2,1H3,(H,26,28)(H,30,31)(H,32,33)/b20-11+.

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

5-[5-[(E)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 538.56 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(E)-[3-[2-(3-methylsulfanylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 126170161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).