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

C27H25NO5S — CID 124665418

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

butyl 4-[5-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 124665418) has the molecular formula C27H25NO5S and a molecular weight of 475.57 g/mol. Its IUPAC name is butyl 4-[5-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: butyl 4-[5-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 124665418
• Molecular Formula: C27H25NO5S
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.15
• IUPAC Name: butyl 4-[5-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• SMILES: CCCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4cccc(C)c4)C3=O)o2)cc1
• InChI: InChI=1S/C27H25NO5S/c1-3-4-14-32-26(30)21-10-8-20(9-11-21)23-13-12-22(33-23)16-24-25(29)28(27(31)34-24)17-19-7-5-6-18(2)15-19/h5-13,15-16H,3-4,14,17H2,1-2H3/b24-16+
• InChIKey: OUPJLSXWDRYJGB-LFVJCYFKSA-N
• XLogP: 6.45
• TPSA: 76.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 butyl 4-[5-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of butyl 4-[5-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 124665418) is butyl 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 butyl 4-[5-[(E)-[3-[(3-methylphenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

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

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

The InChIKey is OUPJLSXWDRYJGB-LFVJCYFKSA-N. The full InChI is InChI=1S/C27H25NO5S/c1-3-4-14-32-26(30)21-10-8-20(9-11-21)23-13-12-22(33-23)16-24-25(29)28(27(31)34-24)17-19-7-5-6-18(2)15-19/h5-13,15-16H,3-4,14,17H2,1-2H3/b24-16+.

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

butyl 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 475.57 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 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 124665418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).