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

C26H31N3OS — CID 4693551

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

3-cyclohexyl-2-cyclohexylimino-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 4693551) has the molecular formula C26H31N3OS and a molecular weight of 433.62 g/mol. Its IUPAC name is 3-cyclohexyl-2-cyclohexylimino-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-cyclohexyl-2-cyclohexylimino-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 4693551
• Molecular Formula: C26H31N3OS
• Molecular Weight: 433.62 g/mol
• Exact Mass: 433.22
• IUPAC Name: 3-cyclohexyl-2-cyclohexylimino-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2cccn2-c2ccccc2)S/C(=N\C2CCCCC2)N1C1CCCCC1
• InChI: InChI=1S/C26H31N3OS/c30-25-24(19-23-17-10-18-28(23)21-13-6-2-7-14-21)31-26(27-20-11-4-1-5-12-20)29(25)22-15-8-3-9-16-22/h2,6-7,10,13-14,17-20,22H,1,3-5,8-9,11-12,15-16H2/b24-19?,27-26-
• InChIKey: WICUPHOWZZISEL-PQBKLRKCSA-N
• XLogP: 6.41
• TPSA: 37.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.62
LogP ≤ 5	6.41
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-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-cyclohexyl-2-cyclohexylimino-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 4693551) is 3-cyclohexyl-2-cyclohexylimino-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-cyclohexyl-2-cyclohexylimino-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one is O=C1C(=Cc2cccn2-c2ccccc2)S/C(=N\C2CCCCC2)N1C1CCCCC1.

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

The InChIKey is WICUPHOWZZISEL-PQBKLRKCSA-N. The full InChI is InChI=1S/C26H31N3OS/c30-25-24(19-23-17-10-18-28(23)21-13-6-2-7-14-21)31-26(27-20-11-4-1-5-12-20)29(25)22-15-8-3-9-16-22/h2,6-7,10,13-14,17-20,22H,1,3-5,8-9,11-12,15-16H2/b24-19?,27-26-.

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

3-cyclohexyl-2-cyclohexylimino-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 433.62 g/mol, XLogP of 6.41, 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-phenylpyrrol-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4693551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).