3-cyclohexyl-2-cyclohexylimino-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

C31H37IN2O3S — CID 3721110

About 3-cyclohexyl-2-cyclohexylimino-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one

3-cyclohexyl-2-cyclohexylimino-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 3721110) has the molecular formula C31H37IN2O3S and a molecular weight of 644.62 g/mol. Its IUPAC name is 3-cyclohexyl-2-cyclohexylimino-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-cyclohexyl-2-cyclohexylimino-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 3721110
• Molecular Formula: C31H37IN2O3S
• Molecular Weight: 644.62 g/mol
• Exact Mass: 644.16
• IUPAC Name: 3-cyclohexyl-2-cyclohexylimino-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)ccc1OCc1ccc(I)cc1
• InChI: InChI=1S/C31H37IN2O3S/c1-2-36-28-19-23(15-18-27(28)37-21-22-13-16-24(32)17-14-22)20-29-30(35)34(26-11-7-4-8-12-26)31(38-29)33-25-9-5-3-6-10-25/h13-20,25-26H,2-12,21H2,1H3/b29-20?,33-31-
• InChIKey: UAHFWMFCOPWZEF-YIMSHCNLSA-N
• XLogP: 8.21
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.62
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-cyclohexyl-2-cyclohexylimino-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one (CID 3721110) is 3-cyclohexyl-2-cyclohexylimino-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-cyclohexyl-2-cyclohexylimino-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is CCOc1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)ccc1OCc1ccc(I)cc1.

What is the InChIKey of 3-cyclohexyl-2-cyclohexylimino-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is UAHFWMFCOPWZEF-YIMSHCNLSA-N. The full InChI is InChI=1S/C31H37IN2O3S/c1-2-36-28-19-23(15-18-27(28)37-21-22-13-16-24(32)17-14-22)20-29-30(35)34(26-11-7-4-8-12-26)31(38-29)33-25-9-5-3-6-10-25/h13-20,25-26H,2-12,21H2,1H3/b29-20?,33-31-.

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

3-cyclohexyl-2-cyclohexylimino-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 644.62 g/mol, XLogP of 8.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-2-cyclohexylimino-5-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 3721110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).