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

C25H30N2O4S — CID 126137289

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

butyl 4-[3-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate (PubChem CID 126137289) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is butyl 4-[3-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

Molecular Properties

• Compound Name: butyl 4-[3-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
• PubChem CID: 126137289
• Molecular Formula: C25H30N2O4S
• Molecular Weight: 454.59 g/mol
• Exact Mass: 454.19
• IUPAC Name: butyl 4-[3-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
• SMILES: CCCCOC(=O)c1ccc(-n2c(C)cc(/C=C3\SC(=O)N(CCCC)C3=O)c2C)cc1
• InChI: InChI=1S/C25H30N2O4S/c1-5-7-13-26-23(28)22(32-25(26)30)16-20-15-17(3)27(18(20)4)21-11-9-19(10-12-21)24(29)31-14-8-6-2/h9-12,15-16H,5-8,13-14H2,1-4H3/b22-16-
• InChIKey: OSTGFGLRKWAUMK-JWGURIENSA-N
• XLogP: 5.89
• TPSA: 68.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.59
LogP ≤ 5	5.89
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)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate?

The IUPAC name of butyl 4-[3-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate (CID 126137289) is butyl 4-[3-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate.

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

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

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

The InChIKey is OSTGFGLRKWAUMK-JWGURIENSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-5-7-13-26-23(28)22(32-25(26)30)16-20-15-17(3)27(18(20)4)21-11-9-19(10-12-21)24(29)31-14-8-6-2/h9-12,15-16H,5-8,13-14H2,1-4H3/b22-16-.

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

butyl 4-[3-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate has a molecular weight of 454.59 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[3-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate is sourced from PubChem (CID 126137289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).