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

C24H25NO5S — CID 126130318

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

ethyl 4-[5-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 126130318) has the molecular formula C24H25NO5S and a molecular weight of 439.53 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[5-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 126130318
• Molecular Formula: C24H25NO5S
• Molecular Weight: 439.53 g/mol
• Exact Mass: 439.15
• IUPAC Name: ethyl 4-[5-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• SMILES: CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC4CCCCC4)C3=O)o2)cc1
• InChI: InChI=1S/C24H25NO5S/c1-2-29-23(27)18-10-8-17(9-11-18)20-13-12-19(30-20)14-21-22(26)25(24(28)31-21)15-16-6-4-3-5-7-16/h8-14,16H,2-7,15H2,1H3/b21-14+
• InChIKey: JRZNWEUEZLJAJF-KGENOOAVSA-N
• XLogP: 5.74
• TPSA: 76.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.53
LogP ≤ 5	5.74
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 4-[5-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of ethyl 4-[5-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 126130318) is ethyl 4-[5-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

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

The canonical SMILES for ethyl 4-[5-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(CC4CCCCC4)C3=O)o2)cc1.

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

The InChIKey is JRZNWEUEZLJAJF-KGENOOAVSA-N. The full InChI is InChI=1S/C24H25NO5S/c1-2-29-23(27)18-10-8-17(9-11-18)20-13-12-19(30-20)14-21-22(26)25(24(28)31-21)15-16-6-4-3-5-7-16/h8-14,16H,2-7,15H2,1H3/b21-14+.

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

ethyl 4-[5-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 439.53 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[(E)-[3-(cyclohexylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126130318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).