methyl 4-[[5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C27H27N3O3S — CID 4141361

About methyl 4-[[5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 4-[[5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 4141361) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is methyl 4-[[5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 4141361
• Molecular Formula: C27H27N3O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.18
• IUPAC Name: methyl 4-[[5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCc1ccc(-n2c(C)cc(C=C3S/C(=N\c4ccc(C(=O)OC)cc4)N(C)C3=O)c2C)cc1
• InChI: InChI=1S/C27H27N3O3S/c1-6-19-7-13-23(14-8-19)30-17(2)15-21(18(30)3)16-24-25(31)29(4)27(34-24)28-22-11-9-20(10-12-22)26(32)33-5/h7-16H,6H2,1-5H3/b24-16?,28-27-
• InChIKey: UWTZEONMLBNEPQ-XORUBIIMSA-N
• XLogP: 5.68
• TPSA: 63.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	5.68
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of methyl 4-[[5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 4141361) is methyl 4-[[5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

What is the SMILES notation for methyl 4-[[5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The canonical SMILES for methyl 4-[[5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCc1ccc(-n2c(C)cc(C=C3S/C(=N\c4ccc(C(=O)OC)cc4)N(C)C3=O)c2C)cc1.

What is the InChIKey of methyl 4-[[5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The InChIKey is UWTZEONMLBNEPQ-XORUBIIMSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-6-19-7-13-23(14-8-19)30-17(2)15-21(18(30)3)16-24-25(31)29(4)27(34-24)28-22-11-9-20(10-12-22)26(32)33-5/h7-16H,6H2,1-5H3/b24-16?,28-27-.

What are the key properties of methyl 4-[[5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

methyl 4-[[5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 473.60 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 4141361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).