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

C22H27N3O3S — CID 3911629

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

3-cyclohexyl-2-cyclohexylimino-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 3911629) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 3-cyclohexyl-2-cyclohexylimino-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-cyclohexyl-2-cyclohexylimino-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 3911629
• Molecular Formula: C22H27N3O3S
• Molecular Weight: 413.54 g/mol
• Exact Mass: 413.18
• IUPAC Name: 3-cyclohexyl-2-cyclohexylimino-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2ccccc2[N+](=O)[O-])S/C(=N\C2CCCCC2)N1C1CCCCC1
• InChI: InChI=1S/C22H27N3O3S/c26-21-20(15-16-9-7-8-14-19(16)25(27)28)29-22(23-17-10-3-1-4-11-17)24(21)18-12-5-2-6-13-18/h7-9,14-15,17-18H,1-6,10-13H2/b20-15?,23-22-
• InChIKey: XDZGVUJSPKRJLB-YLJPZGGJSA-N
• XLogP: 5.53
• TPSA: 75.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.54
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-cyclohexyl-2-cyclohexylimino-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 3911629) is 3-cyclohexyl-2-cyclohexylimino-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-cyclohexyl-2-cyclohexylimino-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is O=C1C(=Cc2ccccc2[N+](=O)[O-])S/C(=N\C2CCCCC2)N1C1CCCCC1.

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

The InChIKey is XDZGVUJSPKRJLB-YLJPZGGJSA-N. The full InChI is InChI=1S/C22H27N3O3S/c26-21-20(15-16-9-7-8-14-19(16)25(27)28)29-22(23-17-10-3-1-4-11-17)24(21)18-12-5-2-6-13-18/h7-9,14-15,17-18H,1-6,10-13H2/b20-15?,23-22-.

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

3-cyclohexyl-2-cyclohexylimino-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 413.54 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-2-cyclohexylimino-5-[(2-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 3911629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).