3-cyclohexyl-2-cyclohexylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

C28H34IN3OS — CID 4273627

About 3-cyclohexyl-2-cyclohexylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one

3-cyclohexyl-2-cyclohexylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 4273627) has the molecular formula C28H34IN3OS and a molecular weight of 587.57 g/mol. Its IUPAC name is 3-cyclohexyl-2-cyclohexylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-cyclohexyl-2-cyclohexylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 4273627
• Molecular Formula: C28H34IN3OS
• Molecular Weight: 587.57 g/mol
• Exact Mass: 587.15
• IUPAC Name: 3-cyclohexyl-2-cyclohexylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c(C)n1-c1cccc(I)c1
• InChI: InChI=1S/C28H34IN3OS/c1-19-16-21(20(2)31(19)25-15-9-10-22(29)18-25)17-26-27(33)32(24-13-7-4-8-14-24)28(34-26)30-23-11-5-3-6-12-23/h9-10,15-18,23-24H,3-8,11-14H2,1-2H3/b26-17?,30-28-
• InChIKey: USFRTGRZZXCRNX-JHEMAPFISA-N
• XLogP: 7.64
• TPSA: 37.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.57
LogP ≤ 5	7.64
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-cyclohexylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-cyclohexyl-2-cyclohexylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one (CID 4273627) is 3-cyclohexyl-2-cyclohexylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-cyclohexyl-2-cyclohexylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 3-cyclohexyl-2-cyclohexylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is Cc1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c(C)n1-c1cccc(I)c1.

What is the InChIKey of 3-cyclohexyl-2-cyclohexylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is USFRTGRZZXCRNX-JHEMAPFISA-N. The full InChI is InChI=1S/C28H34IN3OS/c1-19-16-21(20(2)31(19)25-15-9-10-22(29)18-25)17-26-27(33)32(24-13-7-4-8-14-24)28(34-26)30-23-11-5-3-6-12-23/h9-10,15-18,23-24H,3-8,11-14H2,1-2H3/b26-17?,30-28-.

What are the key properties of 3-cyclohexyl-2-cyclohexylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one?

3-cyclohexyl-2-cyclohexylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 587.57 g/mol, XLogP of 7.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-2-cyclohexylimino-5-[[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4273627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).