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

C24H32N2O2S — CID 5201501

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

3-cyclohexyl-2-cyclohexylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 5201501) has the molecular formula C24H32N2O2S and a molecular weight of 412.60 g/mol. Its IUPAC name is 3-cyclohexyl-2-cyclohexylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-cyclohexyl-2-cyclohexylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 5201501
• Molecular Formula: C24H32N2O2S
• Molecular Weight: 412.60 g/mol
• Exact Mass: 412.22
• IUPAC Name: 3-cyclohexyl-2-cyclohexylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc1
• InChI: InChI=1S/C24H32N2O2S/c1-2-28-21-15-13-18(14-16-21)17-22-23(27)26(20-11-7-4-8-12-20)24(29-22)25-19-9-5-3-6-10-19/h13-17,19-20H,2-12H2,1H3/b22-17?,25-24-
• InChIKey: LNYJESFIIKRWAW-XGHPXPKMSA-N
• XLogP: 6.02
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.60
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-cyclohexyl-2-cyclohexylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 5201501) is 3-cyclohexyl-2-cyclohexylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-cyclohexyl-2-cyclohexylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCOc1ccc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc1.

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

The InChIKey is LNYJESFIIKRWAW-XGHPXPKMSA-N. The full InChI is InChI=1S/C24H32N2O2S/c1-2-28-21-15-13-18(14-16-21)17-22-23(27)26(20-11-7-4-8-12-20)24(29-22)25-19-9-5-3-6-10-19/h13-17,19-20H,2-12H2,1H3/b22-17?,25-24-.

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

3-cyclohexyl-2-cyclohexylimino-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 412.60 g/mol, XLogP of 6.02, 5 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-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 5201501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).