3-cyclohexyl-2-cyclohexylimino-5-[[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

C34H37IN2O3S — CID 3609170

About 3-cyclohexyl-2-cyclohexylimino-5-[[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one

3-cyclohexyl-2-cyclohexylimino-5-[[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 3609170) has the molecular formula C34H37IN2O3S and a molecular weight of 680.65 g/mol. Its IUPAC name is 3-cyclohexyl-2-cyclohexylimino-5-[[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-cyclohexyl-2-cyclohexylimino-5-[[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 3609170
• Molecular Formula: C34H37IN2O3S
• Molecular Weight: 680.65 g/mol
• Exact Mass: 680.16
• IUPAC Name: 3-cyclohexyl-2-cyclohexylimino-5-[[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: COc1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc(I)c1OCc1ccc2ccccc2c1
• InChI: InChI=1S/C34H37IN2O3S/c1-39-30-20-24(19-29(35)32(30)40-22-23-16-17-25-10-8-9-11-26(25)18-23)21-31-33(38)37(28-14-6-3-7-15-28)34(41-31)36-27-12-4-2-5-13-27/h8-11,16-21,27-28H,2-7,12-15,22H2,1H3/b31-21?,36-34-
• InChIKey: JSXCFECAHIAYRM-LVZLRGANSA-N
• XLogP: 8.97
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.65
LogP ≤ 5	8.97
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-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-cyclohexyl-2-cyclohexylimino-5-[[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 3609170) is 3-cyclohexyl-2-cyclohexylimino-5-[[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-cyclohexyl-2-cyclohexylimino-5-[[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is COc1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc(I)c1OCc1ccc2ccccc2c1.

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

The InChIKey is JSXCFECAHIAYRM-LVZLRGANSA-N. The full InChI is InChI=1S/C34H37IN2O3S/c1-39-30-20-24(19-29(35)32(30)40-22-23-16-17-25-10-8-9-11-26(25)18-23)21-31-33(38)37(28-14-6-3-7-15-28)34(41-31)36-27-12-4-2-5-13-27/h8-11,16-21,27-28H,2-7,12-15,22H2,1H3/b31-21?,36-34-.

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

3-cyclohexyl-2-cyclohexylimino-5-[[3-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 680.65 g/mol, XLogP of 8.97, 7 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-iodo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 3609170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).