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

C26H30BrN3OS — CID 3849315

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

5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one (PubChem CID 3849315) has the molecular formula C26H30BrN3OS and a molecular weight of 512.52 g/mol. Its IUPAC name is 5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
• PubChem CID: 3849315
• Molecular Formula: C26H30BrN3OS
• Molecular Weight: 512.52 g/mol
• Exact Mass: 511.13
• IUPAC Name: 5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2cccn2-c2cccc(Br)c2)S/C(=N\C2CCCCC2)N1C1CCCCC1
• InChI: InChI=1S/C26H30BrN3OS/c27-19-9-7-14-22(17-19)29-16-8-15-23(29)18-24-25(31)30(21-12-5-2-6-13-21)26(32-24)28-20-10-3-1-4-11-20/h7-9,14-18,20-21H,1-6,10-13H2/b24-18?,28-26-
• InChIKey: APDQMSQFRIZFBE-KWBJKBDRSA-N
• XLogP: 7.18
• TPSA: 37.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	7.18
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 5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one (CID 3849315) is 5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one is O=C1C(=Cc2cccn2-c2cccc(Br)c2)S/C(=N\C2CCCCC2)N1C1CCCCC1.

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

The InChIKey is APDQMSQFRIZFBE-KWBJKBDRSA-N. The full InChI is InChI=1S/C26H30BrN3OS/c27-19-9-7-14-22(17-19)29-16-8-15-23(29)18-24-25(31)30(21-12-5-2-6-13-21)26(32-24)28-20-10-3-1-4-11-20/h7-9,14-18,20-21H,1-6,10-13H2/b24-18?,28-26-.

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

5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one has a molecular weight of 512.52 g/mol, XLogP of 7.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3849315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).