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

C22H22ClN3OS — CID 8556230

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

(5E)-2-(2-chlorophenyl)imino-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 8556230) has the molecular formula C22H22ClN3OS and a molecular weight of 411.96 g/mol. Its IUPAC name is (5E)-2-(2-chlorophenyl)imino-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-2-(2-chlorophenyl)imino-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 8556230
• Molecular Formula: C22H22ClN3OS
• Molecular Weight: 411.96 g/mol
• Exact Mass: 411.12
• IUPAC Name: (5E)-2-(2-chlorophenyl)imino-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cc(/C=C2/S/C(=N\c3ccccc3Cl)N(C)C2=O)ccc1N1CCCC1
• InChI: InChI=1S/C22H22ClN3OS/c1-15-13-16(9-10-19(15)26-11-5-6-12-26)14-20-21(27)25(2)22(28-20)24-18-8-4-3-7-17(18)23/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3/b20-14+,24-22-
• InChIKey: QHSLBGVFVKNBKQ-NVTWWLNUSA-N
• XLogP: 5.48
• TPSA: 35.91 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.96
LogP ≤ 5	5.48
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-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-2-(2-chlorophenyl)imino-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one (CID 8556230) is (5E)-2-(2-chlorophenyl)imino-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-2-(2-chlorophenyl)imino-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one is Cc1cc(/C=C2/S/C(=N\c3ccccc3Cl)N(C)C2=O)ccc1N1CCCC1.

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

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

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

(5E)-2-(2-chlorophenyl)imino-3-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 411.96 g/mol, XLogP of 5.48, 3 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-methyl-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 8556230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).