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

C22H22ClN3OS — CID 8556302

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

(5E)-2-(2-chlorophenyl)imino-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 8556302) has the molecular formula C22H22ClN3OS and a molecular weight of 411.96 g/mol. Its IUPAC name is (5E)-2-(2-chlorophenyl)imino-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(2-chlorophenyl)imino-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 8556302
• Molecular Formula: C22H22ClN3OS
• Molecular Weight: 411.96 g/mol
• Exact Mass: 411.12
• IUPAC Name: (5E)-2-(2-chlorophenyl)imino-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc(N3CCCC3)cc2)S/C1=N\c1ccccc1Cl
• InChI: InChI=1S/C22H22ClN3OS/c1-2-26-21(27)20(28-22(26)24-19-8-4-3-7-18(19)23)15-16-9-11-17(12-10-16)25-13-5-6-14-25/h3-4,7-12,15H,2,5-6,13-14H2,1H3/b20-15+,24-22-
• InChIKey: YTKALDCYPHAFGX-ADGFTTEDSA-N
• XLogP: 5.56
• 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	411.96
LogP ≤ 5	5.56
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-(2-chlorophenyl)imino-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(2-chlorophenyl)imino-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one (CID 8556302) is (5E)-2-(2-chlorophenyl)imino-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(2-chlorophenyl)imino-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(N3CCCC3)cc2)S/C1=N\c1ccccc1Cl.

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

The InChIKey is YTKALDCYPHAFGX-ADGFTTEDSA-N. The full InChI is InChI=1S/C22H22ClN3OS/c1-2-26-21(27)20(28-22(26)24-19-8-4-3-7-18(19)23)15-16-9-11-17(12-10-16)25-13-5-6-14-25/h3-4,7-12,15H,2,5-6,13-14H2,1H3/b20-15+,24-22-.

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

(5E)-2-(2-chlorophenyl)imino-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 411.96 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(2-chlorophenyl)imino-3-ethyl-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 8556302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).