5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-cyclohexyl-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one

C33H32BrN3O2S — CID 4195050

About 5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-cyclohexyl-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one

5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-cyclohexyl-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 4195050) has the molecular formula C33H32BrN3O2S and a molecular weight of 614.61 g/mol. Its IUPAC name is 5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-cyclohexyl-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-cyclohexyl-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
• PubChem CID: 4195050
• Molecular Formula: C33H32BrN3O2S
• Molecular Weight: 614.61 g/mol
• Exact Mass: 613.14
• IUPAC Name: 5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-cyclohexyl-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one
• SMILES: CCOc1ccc(/N=C2\SC(=Cc3cn(Cc4ccccc4)c4ccc(Br)cc34)C(=O)N2C2CCCCC2)cc1
• InChI: InChI=1S/C33H32BrN3O2S/c1-2-39-28-16-14-26(15-17-28)35-33-37(27-11-7-4-8-12-27)32(38)31(40-33)19-24-22-36(21-23-9-5-3-6-10-23)30-18-13-25(34)20-29(24)30/h3,5-6,9-10,13-20,22,27H,2,4,7-8,11-12,21H2,1H3/b31-19?,35-33-
• InChIKey: NPURKHRYDQWAKJ-MJMGHEMPSA-N
• XLogP: 8.79
• TPSA: 46.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.61
LogP ≤ 5	8.79
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'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-cyclohexyl-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-cyclohexyl-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one (CID 4195050) is 5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-cyclohexyl-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-cyclohexyl-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-cyclohexyl-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one is CCOc1ccc(/N=C2\SC(=Cc3cn(Cc4ccccc4)c4ccc(Br)cc34)C(=O)N2C2CCCCC2)cc1.

What is the InChIKey of 5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-cyclohexyl-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

The InChIKey is NPURKHRYDQWAKJ-MJMGHEMPSA-N. The full InChI is InChI=1S/C33H32BrN3O2S/c1-2-39-28-16-14-26(15-17-28)35-33-37(27-11-7-4-8-12-27)32(38)31(40-33)19-24-22-36(21-23-9-5-3-6-10-23)30-18-13-25(34)20-29(24)30/h3,5-6,9-10,13-20,22,27H,2,4,7-8,11-12,21H2,1H3/b31-19?,35-33-.

What are the key properties of 5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-cyclohexyl-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one?

5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-cyclohexyl-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 614.61 g/mol, XLogP of 8.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-benzyl-5-bromoindol-3-yl)methylidene]-3-cyclohexyl-2-(4-ethoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 4195050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).