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

C23H29N3O4S — CID 3958799

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

3-cyclohexyl-2-cyclohexylimino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 3958799) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 3-cyclohexyl-2-cyclohexylimino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-cyclohexyl-2-cyclohexylimino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 3958799
• Molecular Formula: C23H29N3O4S
• Molecular Weight: 443.57 g/mol
• Exact Mass: 443.19
• IUPAC Name: 3-cyclohexyl-2-cyclohexylimino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1ccc([N+](=O)[O-])cc1C=C1S/C(=N\C2CCCCC2)N(C2CCCCC2)C1=O
• InChI: InChI=1S/C23H29N3O4S/c1-30-20-13-12-19(26(28)29)14-16(20)15-21-22(27)25(18-10-6-3-7-11-18)23(31-21)24-17-8-4-2-5-9-17/h12-15,17-18H,2-11H2,1H3/b21-15?,24-23-
• InChIKey: XUYJCBHRIWLZBL-RUDNBLMXSA-N
• XLogP: 5.54
• TPSA: 85.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-cyclohexyl-2-cyclohexylimino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one (CID 3958799) is 3-cyclohexyl-2-cyclohexylimino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-cyclohexyl-2-cyclohexylimino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is COc1ccc([N+](=O)[O-])cc1C=C1S/C(=N\C2CCCCC2)N(C2CCCCC2)C1=O.

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

The InChIKey is XUYJCBHRIWLZBL-RUDNBLMXSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-30-20-13-12-19(26(28)29)14-16(20)15-21-22(27)25(18-10-6-3-7-11-18)23(31-21)24-17-8-4-2-5-9-17/h12-15,17-18H,2-11H2,1H3/b21-15?,24-23-.

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

3-cyclohexyl-2-cyclohexylimino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 443.57 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-2-cyclohexylimino-5-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 3958799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).