5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one

C25H29BrN2O2S — CID 3987493

About 5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one

5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one (PubChem CID 3987493) has the molecular formula C25H29BrN2O2S and a molecular weight of 501.49 g/mol. Its IUPAC name is 5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
• PubChem CID: 3987493
• Molecular Formula: C25H29BrN2O2S
• Molecular Weight: 501.49 g/mol
• Exact Mass: 500.11
• IUPAC Name: 5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
• SMILES: C#CCOc1ccc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc1Br
• InChI: InChI=1S/C25H29BrN2O2S/c1-2-15-30-22-14-13-18(16-21(22)26)17-23-24(29)28(20-11-7-4-8-12-20)25(31-23)27-19-9-5-3-6-10-19/h1,13-14,16-17,19-20H,3-12,15H2/b23-17?,27-25-
• InChIKey: NUECJCWSEGULJS-PLCRIEBXSA-N
• XLogP: 6.40
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.49
LogP ≤ 5	6.40
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one (CID 3987493) is 5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one is C#CCOc1ccc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc1Br.

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

The InChIKey is NUECJCWSEGULJS-PLCRIEBXSA-N. The full InChI is InChI=1S/C25H29BrN2O2S/c1-2-15-30-22-14-13-18(16-21(22)26)17-23-24(29)28(20-11-7-4-8-12-20)25(31-23)27-19-9-5-3-6-10-19/h1,13-14,16-17,19-20H,3-12,15H2/b23-17?,27-25-.

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

5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one has a molecular weight of 501.49 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3987493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).