(5E)-3-benzyl-2-benzylimino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

C32H31N3OS — CID 94845501

About (5E)-3-benzyl-2-benzylimino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

(5E)-3-benzyl-2-benzylimino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 94845501) has the molecular formula C32H31N3OS and a molecular weight of 505.69 g/mol. Its IUPAC name is (5E)-3-benzyl-2-benzylimino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-benzyl-2-benzylimino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 94845501
• Molecular Formula: C32H31N3OS
• Molecular Weight: 505.69 g/mol
• Exact Mass: 505.22
• IUPAC Name: (5E)-3-benzyl-2-benzylimino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cc(C)cc(-n2c(C)cc(/C=C3/S/C(=N\Cc4ccccc4)N(Cc4ccccc4)C3=O)c2C)c1
• InChI: InChI=1S/C32H31N3OS/c1-22-15-23(2)17-29(16-22)35-24(3)18-28(25(35)4)19-30-31(36)34(21-27-13-9-6-10-14-27)32(37-30)33-20-26-11-7-5-8-12-26/h5-19H,20-21H2,1-4H3/b30-19+,33-32-
• InChIKey: JJUBQGHYZJABHH-NWIQEISKSA-N
• XLogP: 7.38
• TPSA: 37.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.69
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', '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-benzyl-2-benzylimino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-benzyl-2-benzylimino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 94845501) is (5E)-3-benzyl-2-benzylimino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-3-benzyl-2-benzylimino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-3-benzyl-2-benzylimino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is Cc1cc(C)cc(-n2c(C)cc(/C=C3/S/C(=N\Cc4ccccc4)N(Cc4ccccc4)C3=O)c2C)c1.

What is the InChIKey of (5E)-3-benzyl-2-benzylimino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is JJUBQGHYZJABHH-NWIQEISKSA-N. The full InChI is InChI=1S/C32H31N3OS/c1-22-15-23(2)17-29(16-22)35-24(3)18-28(25(35)4)19-30-31(36)34(21-27-13-9-6-10-14-27)32(37-30)33-20-26-11-7-5-8-12-26/h5-19H,20-21H2,1-4H3/b30-19+,33-32-.

What are the key properties of (5E)-3-benzyl-2-benzylimino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

(5E)-3-benzyl-2-benzylimino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 505.69 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-2-benzylimino-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 94845501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).