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

C22H26Br2N2O2S — CID 3946384

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

3-cyclohexyl-2-cyclohexylimino-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 3946384) has the molecular formula C22H26Br2N2O2S and a molecular weight of 542.34 g/mol. Its IUPAC name is 3-cyclohexyl-2-cyclohexylimino-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-cyclohexyl-2-cyclohexylimino-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 3946384
• Molecular Formula: C22H26Br2N2O2S
• Molecular Weight: 542.34 g/mol
• Exact Mass: 540.01
• IUPAC Name: 3-cyclohexyl-2-cyclohexylimino-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2cc(Br)cc(Br)c2O)S/C(=N\C2CCCCC2)N1C1CCCCC1
• InChI: InChI=1S/C22H26Br2N2O2S/c23-15-11-14(20(27)18(24)13-15)12-19-21(28)26(17-9-5-2-6-10-17)22(29-19)25-16-7-3-1-4-8-16/h11-13,16-17,27H,1-10H2/b19-12?,25-22-
• InChIKey: UFELOPCLHGGEBR-KXMSCHDYSA-N
• XLogP: 6.85
• TPSA: 52.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.34
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
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-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-cyclohexyl-2-cyclohexylimino-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 3946384) is 3-cyclohexyl-2-cyclohexylimino-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-cyclohexyl-2-cyclohexylimino-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one is O=C1C(=Cc2cc(Br)cc(Br)c2O)S/C(=N\C2CCCCC2)N1C1CCCCC1.

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

The InChIKey is UFELOPCLHGGEBR-KXMSCHDYSA-N. The full InChI is InChI=1S/C22H26Br2N2O2S/c23-15-11-14(20(27)18(24)13-15)12-19-21(28)26(17-9-5-2-6-10-17)22(29-19)25-16-7-3-1-4-8-16/h11-13,16-17,27H,1-10H2/b19-12?,25-22-.

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

3-cyclohexyl-2-cyclohexylimino-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 542.34 g/mol, XLogP of 6.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-2-cyclohexylimino-5-[(3,5-dibromo-2-hydroxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 3946384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).