ethyl 5-[5-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate

C24H18ClNO5S — CID 124663478

About ethyl 5-[5-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate

ethyl 5-[5-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate (PubChem CID 124663478) has the molecular formula C24H18ClNO5S and a molecular weight of 467.93 g/mol. Its IUPAC name is ethyl 5-[5-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate.

Molecular Properties

• Compound Name: ethyl 5-[5-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate
• PubChem CID: 124663478
• Molecular Formula: C24H18ClNO5S
• Molecular Weight: 467.93 g/mol
• Exact Mass: 467.06
• IUPAC Name: ethyl 5-[5-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate
• SMILES: CCOC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4)C3=O)o2)ccc1Cl
• InChI: InChI=1S/C24H18ClNO5S/c1-2-30-23(28)18-12-16(8-10-19(18)25)20-11-9-17(31-20)13-21-22(27)26(24(29)32-21)14-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3/b21-13+
• InChIKey: JGFCEQUQAUCYTJ-FYJGNVAPSA-N
• XLogP: 6.01
• TPSA: 76.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.93
LogP ≤ 5	6.01
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 ethyl 5-[5-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate?

The IUPAC name of ethyl 5-[5-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate (CID 124663478) is ethyl 5-[5-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate.

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

The canonical SMILES for ethyl 5-[5-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate is CCOC(=O)c1cc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4)C3=O)o2)ccc1Cl.

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

The InChIKey is JGFCEQUQAUCYTJ-FYJGNVAPSA-N. The full InChI is InChI=1S/C24H18ClNO5S/c1-2-30-23(28)18-12-16(8-10-19(18)25)20-11-9-17(31-20)13-21-22(27)26(24(29)32-21)14-15-6-4-3-5-7-15/h3-13H,2,14H2,1H3/b21-13+.

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

ethyl 5-[5-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate has a molecular weight of 467.93 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[5-[(E)-(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoate is sourced from PubChem (CID 124663478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).