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

C24H27N3OS — CID 8555041

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

(5E)-3-ethyl-2-(4-methylphenyl)imino-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 8555041) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is (5E)-3-ethyl-2-(4-methylphenyl)imino-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-ethyl-2-(4-methylphenyl)imino-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 8555041
• Molecular Formula: C24H27N3OS
• Molecular Weight: 405.57 g/mol
• Exact Mass: 405.19
• IUPAC Name: (5E)-3-ethyl-2-(4-methylphenyl)imino-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=C\c2ccc(N3CCCC3)c(C)c2)S/C1=N\c1ccc(C)cc1
• InChI: InChI=1S/C24H27N3OS/c1-4-27-23(28)22(29-24(27)25-20-10-7-17(2)8-11-20)16-19-9-12-21(18(3)15-19)26-13-5-6-14-26/h7-12,15-16H,4-6,13-14H2,1-3H3/b22-16+,25-24-
• InChIKey: YVUISUURAOIFON-FTJNEJEMSA-N
• XLogP: 5.53
• 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	5.53
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-(4-methylphenyl)imino-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-ethyl-2-(4-methylphenyl)imino-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one (CID 8555041) is (5E)-3-ethyl-2-(4-methylphenyl)imino-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-ethyl-2-(4-methylphenyl)imino-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C\c2ccc(N3CCCC3)c(C)c2)S/C1=N\c1ccc(C)cc1.

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

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

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

(5E)-3-ethyl-2-(4-methylphenyl)imino-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 405.57 g/mol, XLogP of 5.53, 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-(4-methylphenyl)imino-5-[(3-methyl-4-pyrrolidin-1-ylphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 8555041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).