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

C24H29N3O3S — CID 5168295

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

3-cyclohexyl-2-cyclohexylimino-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one (PubChem CID 5168295) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 3-cyclohexyl-2-cyclohexylimino-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-cyclohexyl-2-cyclohexylimino-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one
• PubChem CID: 5168295
• Molecular Formula: C24H29N3O3S
• Molecular Weight: 439.58 g/mol
• Exact Mass: 439.19
• IUPAC Name: 3-cyclohexyl-2-cyclohexylimino-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1C(=CC=Cc2ccccc2[N+](=O)[O-])S/C(=N\C2CCCCC2)N1C1CCCCC1
• InChI: InChI=1S/C24H29N3O3S/c28-23-22(17-9-11-18-10-7-8-16-21(18)27(29)30)31-24(25-19-12-3-1-4-13-19)26(23)20-14-5-2-6-15-20/h7-11,16-17,19-20H,1-6,12-15H2/b11-9?,22-17?,25-24-
• InChIKey: KGCQNMRGPZMREG-GPIIWZHASA-N
• XLogP: 6.09
• TPSA: 75.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.58
LogP ≤ 5	6.09
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-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-cyclohexyl-2-cyclohexylimino-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one (CID 5168295) is 3-cyclohexyl-2-cyclohexylimino-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one.

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

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

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

The InChIKey is KGCQNMRGPZMREG-GPIIWZHASA-N. The full InChI is InChI=1S/C24H29N3O3S/c28-23-22(17-9-11-18-10-7-8-16-21(18)27(29)30)31-24(25-19-12-3-1-4-13-19)26(23)20-14-5-2-6-15-20/h7-11,16-17,19-20H,1-6,12-15H2/b11-9?,22-17?,25-24-.

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

3-cyclohexyl-2-cyclohexylimino-5-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one has a molecular weight of 439.58 g/mol, XLogP of 6.09, 5 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-[3-(2-nitrophenyl)prop-2-enylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 5168295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).