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

C26H21Cl2NO5S — CID 124666293

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

butyl 4-[5-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 124666293) has the molecular formula C26H21Cl2NO5S and a molecular weight of 530.43 g/mol. Its IUPAC name is butyl 4-[5-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: butyl 4-[5-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 124666293
• Molecular Formula: C26H21Cl2NO5S
• Molecular Weight: 530.43 g/mol
• Exact Mass: 529.05
• IUPAC Name: butyl 4-[5-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• SMILES: CCCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(Cl)c(Cl)c4)C3=O)o2)cc1
• InChI: InChI=1S/C26H21Cl2NO5S/c1-2-3-12-33-25(31)18-7-5-17(6-8-18)22-11-9-19(34-22)14-23-24(30)29(26(32)35-23)15-16-4-10-20(27)21(28)13-16/h4-11,13-14H,2-3,12,15H2,1H3/b23-14+
• InChIKey: BXEZQRXIBXRRPA-OEAKJJBVSA-N
• XLogP: 7.45
• TPSA: 76.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.43
LogP ≤ 5	7.45
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-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of butyl 4-[5-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 124666293) is butyl 4-[5-[(E)-[3-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for butyl 4-[5-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is CCCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccc(Cl)c(Cl)c4)C3=O)o2)cc1.

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

The InChIKey is BXEZQRXIBXRRPA-OEAKJJBVSA-N. The full InChI is InChI=1S/C26H21Cl2NO5S/c1-2-3-12-33-25(31)18-7-5-17(6-8-18)22-11-9-19(34-22)14-23-24(30)29(26(32)35-23)15-16-4-10-20(27)21(28)13-16/h4-11,13-14H,2-3,12,15H2,1H3/b23-14+.

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

butyl 4-[5-[(E)-[3-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 530.43 g/mol, XLogP of 7.45, 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-[(3,4-dichlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 124666293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).