methyl 3-[[3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

C25H27N3O3S — CID 4000091

About methyl 3-[[3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate

methyl 3-[[3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (PubChem CID 4000091) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is methyl 3-[[3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• PubChem CID: 4000091
• Molecular Formula: C25H27N3O3S
• Molecular Weight: 449.58 g/mol
• Exact Mass: 449.18
• IUPAC Name: methyl 3-[[3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate
• SMILES: CCN1C(=O)C(=Cc2ccc(N3CCCC3)cc2C)S/C1=N\c1cccc(C(=O)OC)c1
• InChI: InChI=1S/C25H27N3O3S/c1-4-28-23(29)22(16-18-10-11-21(14-17(18)2)27-12-5-6-13-27)32-25(28)26-20-9-7-8-19(15-20)24(30)31-3/h7-11,14-16H,4-6,12-13H2,1-3H3/b22-16?,26-25-
• InChIKey: ZCTNMUOLEVZMRR-RNKSRKJTSA-N
• XLogP: 5.01
• TPSA: 62.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.58
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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 3-[[3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate?

The IUPAC name of methyl 3-[[3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate (CID 4000091) is methyl 3-[[3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate.

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

The canonical SMILES for methyl 3-[[3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is CCN1C(=O)C(=Cc2ccc(N3CCCC3)cc2C)S/C1=N\c1cccc(C(=O)OC)c1.

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

The InChIKey is ZCTNMUOLEVZMRR-RNKSRKJTSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-4-28-23(29)22(16-18-10-11-21(14-17(18)2)27-12-5-6-13-27)32-25(28)26-20-9-7-8-19(15-20)24(30)31-3/h7-11,14-16H,4-6,12-13H2,1-3H3/b22-16?,26-25-.

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

methyl 3-[[3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate has a molecular weight of 449.58 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[3-ethyl-5-[(2-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoate is sourced from PubChem (CID 4000091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).