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

C28H35N3OS — CID 3447540

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

3-cyclohexyl-2-cyclohexylimino-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 3447540) has the molecular formula C28H35N3OS and a molecular weight of 461.68 g/mol. Its IUPAC name is 3-cyclohexyl-2-cyclohexylimino-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-cyclohexyl-2-cyclohexylimino-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 3447540
• Molecular Formula: C28H35N3OS
• Molecular Weight: 461.68 g/mol
• Exact Mass: 461.25
• IUPAC Name: 3-cyclohexyl-2-cyclohexylimino-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cccc(-n2cccc2C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c1C
• InChI: InChI=1S/C28H35N3OS/c1-20-11-9-17-25(21(20)2)30-18-10-16-24(30)19-26-27(32)31(23-14-7-4-8-15-23)28(33-26)29-22-12-5-3-6-13-22/h9-11,16-19,22-23H,3-8,12-15H2,1-2H3/b26-19?,29-28-
• InChIKey: PICWGSNZCZPXTK-JAIZLMPASA-N
• XLogP: 7.03
• TPSA: 37.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.68
LogP ≤ 5	7.03
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-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-cyclohexyl-2-cyclohexylimino-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 3447540) is 3-cyclohexyl-2-cyclohexylimino-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-cyclohexyl-2-cyclohexylimino-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one is Cc1cccc(-n2cccc2C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c1C.

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

The InChIKey is PICWGSNZCZPXTK-JAIZLMPASA-N. The full InChI is InChI=1S/C28H35N3OS/c1-20-11-9-17-25(21(20)2)30-18-10-16-24(30)19-26-27(32)31(23-14-7-4-8-15-23)28(33-26)29-22-12-5-3-6-13-22/h9-11,16-19,22-23H,3-8,12-15H2,1-2H3/b26-19?,29-28-.

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

3-cyclohexyl-2-cyclohexylimino-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 461.68 g/mol, XLogP of 7.03, 4 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-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 3447540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).