butyl 4-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate

C27H26N2O4S — CID 126138045

About butyl 4-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate

butyl 4-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 126138045) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is butyl 4-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: butyl 4-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
• PubChem CID: 126138045
• Molecular Formula: C27H26N2O4S
• Molecular Weight: 474.58 g/mol
• Exact Mass: 474.16
• IUPAC Name: butyl 4-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
• SMILES: CCCCOC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=O)N(c4ccccc4)C3=O)c2C)cc1
• InChI: InChI=1S/C27H26N2O4S/c1-4-5-15-33-26(31)20-11-13-23(14-12-20)28-18(2)16-21(19(28)3)17-24-25(30)29(27(32)34-24)22-9-7-6-8-10-22/h6-14,16-17H,4-5,15H2,1-3H3/b24-17-
• InChIKey: XVQIYHOXUOODOG-ULJHMMPZSA-N
• XLogP: 6.29
• TPSA: 68.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.58
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The IUPAC name of butyl 4-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 126138045) is butyl 4-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

What is the SMILES notation for butyl 4-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The canonical SMILES for butyl 4-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate is CCCCOC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=O)N(c4ccccc4)C3=O)c2C)cc1.

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

The InChIKey is XVQIYHOXUOODOG-ULJHMMPZSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-4-5-15-33-26(31)20-11-13-23(14-12-20)28-18(2)16-21(19(28)3)17-24-25(30)29(27(32)34-24)22-9-7-6-8-10-22/h6-14,16-17H,4-5,15H2,1-3H3/b24-17-.

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

butyl 4-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 474.58 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 126138045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).