5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one

C31H36Br2N2O3S — CID 4315447

About 5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one

5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one (PubChem CID 4315447) has the molecular formula C31H36Br2N2O3S and a molecular weight of 676.52 g/mol. Its IUPAC name is 5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
• PubChem CID: 4315447
• Molecular Formula: C31H36Br2N2O3S
• Molecular Weight: 676.52 g/mol
• Exact Mass: 674.08
• IUPAC Name: 5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c(Br)cc1OCc1ccc(Br)cc1
• InChI: InChI=1S/C31H36Br2N2O3S/c1-2-37-27-17-22(26(33)19-28(27)38-20-21-13-15-23(32)16-14-21)18-29-30(36)35(25-11-7-4-8-12-25)31(39-29)34-24-9-5-3-6-10-24/h13-19,24-25H,2-12,20H2,1H3/b29-18?,34-31-
• InChIKey: VTNCPTUBPVKAPP-GFVHXAEOSA-N
• XLogP: 9.13
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.52
LogP ≤ 5	9.13
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-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one (CID 4315447) is 5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one is CCOc1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)c(Br)cc1OCc1ccc(Br)cc1.

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

The InChIKey is VTNCPTUBPVKAPP-GFVHXAEOSA-N. The full InChI is InChI=1S/C31H36Br2N2O3S/c1-2-37-27-17-22(26(33)19-28(27)38-20-21-13-15-23(32)16-14-21)18-29-30(36)35(25-11-7-4-8-12-25)31(39-29)34-24-9-5-3-6-10-24/h13-19,24-25H,2-12,20H2,1H3/b29-18?,34-31-.

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

5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one has a molecular weight of 676.52 g/mol, XLogP of 9.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 4315447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).