(5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one

C24H27N3OS — CID 8555437

About (5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one

(5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 8555437) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is (5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 8555437
• Molecular Formula: C24H27N3OS
• Molecular Weight: 405.57 g/mol
• Exact Mass: 405.19
• IUPAC Name: (5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCc1ccc(/N=C2\S/C(=C/c3ccc(N4CCCC4)c(C)c3)C(=O)N2C)cc1
• InChI: InChI=1S/C24H27N3OS/c1-4-18-7-10-20(11-8-18)25-24-26(3)23(28)22(29-24)16-19-9-12-21(17(2)15-19)27-13-5-6-14-27/h7-12,15-16H,4-6,13-14H2,1-3H3/b22-16+,25-24-
• InChIKey: LBXHCUQZECDAPR-FTJNEJEMSA-N
• XLogP: 5.39
• TPSA: 35.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.57
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 (5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one (CID 8555437) is (5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one is CCc1ccc(/N=C2\S/C(=C/c3ccc(N4CCCC4)c(C)c3)C(=O)N2C)cc1.

What is the InChIKey of (5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is LBXHCUQZECDAPR-FTJNEJEMSA-N. The full InChI is InChI=1S/C24H27N3OS/c1-4-18-7-10-20(11-8-18)25-24-26(3)23(28)22(29-24)16-19-9-12-21(17(2)15-19)27-13-5-6-14-27/h7-12,15-16H,4-6,13-14H2,1-3H3/b22-16+,25-24-.

What are the key properties of (5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?

(5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 405.57 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(4-ethylphenyl)imino-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 8555437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).