methyl 4-[5-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

C24H19NO5S — CID 124665449

About methyl 4-[5-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

methyl 4-[5-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 124665449) has the molecular formula C24H19NO5S and a molecular weight of 433.49 g/mol. Its IUPAC name is methyl 4-[5-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[5-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 124665449
• Molecular Formula: C24H19NO5S
• Molecular Weight: 433.49 g/mol
• Exact Mass: 433.10
• IUPAC Name: methyl 4-[5-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4cccc(C)c4)C3=O)o2)cc1
• InChI: InChI=1S/C24H19NO5S/c1-15-4-3-5-16(12-15)14-25-22(26)21(31-24(25)28)13-19-10-11-20(30-19)17-6-8-18(9-7-17)23(27)29-2/h3-13H,14H2,1-2H3/b21-13+
• InChIKey: PNNFPSWLIOYEAD-FYJGNVAPSA-N
• XLogP: 5.28
• TPSA: 76.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.49
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
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 methyl 4-[5-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of methyl 4-[5-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 124665449) is methyl 4-[5-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 4-[5-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for methyl 4-[5-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4cccc(C)c4)C3=O)o2)cc1.

What is the InChIKey of methyl 4-[5-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The InChIKey is PNNFPSWLIOYEAD-FYJGNVAPSA-N. The full InChI is InChI=1S/C24H19NO5S/c1-15-4-3-5-16(12-15)14-25-22(26)21(31-24(25)28)13-19-10-11-20(30-19)17-6-8-18(9-7-17)23(27)29-2/h3-13H,14H2,1-2H3/b21-13+.

What are the key properties of methyl 4-[5-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

methyl 4-[5-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 433.49 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 124665449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).