2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile

C32H36IN3O3S — CID 3617518

About 2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile

2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile (PubChem CID 3617518) has the molecular formula C32H36IN3O3S and a molecular weight of 669.63 g/mol. Its IUPAC name is 2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
• PubChem CID: 3617518
• Molecular Formula: C32H36IN3O3S
• Molecular Weight: 669.63 g/mol
• Exact Mass: 669.15
• IUPAC Name: 2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
• SMILES: CCOc1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc(I)c1OCc1ccccc1C#N
• InChI: InChI=1S/C32H36IN3O3S/c1-2-38-28-18-22(17-27(33)30(28)39-21-24-12-10-9-11-23(24)20-34)19-29-31(37)36(26-15-7-4-8-16-26)32(40-29)35-25-13-5-3-6-14-25/h9-12,17-19,25-26H,2-8,13-16,21H2,1H3/b29-19?,35-32-
• InChIKey: NQMMEXFIXQFLPO-FAFXTHBESA-N
• XLogP: 8.08
• TPSA: 74.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.63
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile (CID 3617518) is 2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile is CCOc1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc(I)c1OCc1ccccc1C#N.

What is the InChIKey of 2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile?

The InChIKey is NQMMEXFIXQFLPO-FAFXTHBESA-N. The full InChI is InChI=1S/C32H36IN3O3S/c1-2-38-28-18-22(17-27(33)30(28)39-21-24-12-10-9-11-23(24)20-34)19-29-31(37)36(26-15-7-4-8-16-26)32(40-29)35-25-13-5-3-6-14-25/h9-12,17-19,25-26H,2-8,13-16,21H2,1H3/b29-19?,35-32-.

What are the key properties of 2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile?

2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile has a molecular weight of 669.63 g/mol, XLogP of 8.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile is sourced from PubChem (CID 3617518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).