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

C23H25N3OS — CID 8556773

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

(5E)-3-ethyl-2-(2-methylphenyl)imino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 8556773) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is (5E)-3-ethyl-2-(2-methylphenyl)imino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-2-(2-methylphenyl)imino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 8556773
• Molecular Formula: C23H25N3OS
• Molecular Weight: 391.54 g/mol
• Exact Mass: 391.17
• IUPAC Name: (5E)-3-ethyl-2-(2-methylphenyl)imino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc(N3CCCC3)cc2)S/C1=N\c1ccccc1C
• InChI: InChI=1S/C23H25N3OS/c1-3-26-22(27)21(28-23(26)24-20-9-5-4-8-17(20)2)16-18-10-12-19(13-11-18)25-14-6-7-15-25/h4-5,8-13,16H,3,6-7,14-15H2,1-2H3/b21-16+,24-23-
• InChIKey: CBHDMLKUDSJGPG-RERTVAKNSA-N
• XLogP: 5.22
• TPSA: 35.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	391.54
LogP ≤ 5	5.22
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)-3-ethyl-2-(2-methylphenyl)imino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-ethyl-2-(2-methylphenyl)imino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one (CID 8556773) is (5E)-3-ethyl-2-(2-methylphenyl)imino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-ethyl-2-(2-methylphenyl)imino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(N3CCCC3)cc2)S/C1=N\c1ccccc1C.

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

The InChIKey is CBHDMLKUDSJGPG-RERTVAKNSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-3-26-22(27)21(28-23(26)24-20-9-5-4-8-17(20)2)16-18-10-12-19(13-11-18)25-14-6-7-15-25/h4-5,8-13,16H,3,6-7,14-15H2,1-2H3/b21-16+,24-23-.

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

(5E)-3-ethyl-2-(2-methylphenyl)imino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 391.54 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-ethyl-2-(2-methylphenyl)imino-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 8556773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).