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

C33H35IN2O2S — CID 4239762

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

3-cyclohexyl-2-cyclohexylimino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 4239762) has the molecular formula C33H35IN2O2S and a molecular weight of 650.63 g/mol. Its IUPAC name is 3-cyclohexyl-2-cyclohexylimino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-cyclohexyl-2-cyclohexylimino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 4239762
• Molecular Formula: C33H35IN2O2S
• Molecular Weight: 650.63 g/mol
• Exact Mass: 650.15
• IUPAC Name: 3-cyclohexyl-2-cyclohexylimino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2ccc(OCc3cccc4ccccc34)c(I)c2)S/C(=N\C2CCCCC2)N1C1CCCCC1
• InChI: InChI=1S/C33H35IN2O2S/c34-29-20-23(18-19-30(29)38-22-25-12-9-11-24-10-7-8-17-28(24)25)21-31-32(37)36(27-15-5-2-6-16-27)33(39-31)35-26-13-3-1-4-14-26/h7-12,17-21,26-27H,1-6,13-16,22H2/b31-21?,35-33-
• InChIKey: XNAUVAHKAQXRJA-LAHIKBSRSA-N
• XLogP: 8.96
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.63
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-cyclohexyl-2-cyclohexylimino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one (CID 4239762) is 3-cyclohexyl-2-cyclohexylimino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for 3-cyclohexyl-2-cyclohexylimino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(OCc3cccc4ccccc34)c(I)c2)S/C(=N\C2CCCCC2)N1C1CCCCC1.

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

The InChIKey is XNAUVAHKAQXRJA-LAHIKBSRSA-N. The full InChI is InChI=1S/C33H35IN2O2S/c34-29-20-23(18-19-30(29)38-22-25-12-9-11-24-10-7-8-17-28(24)25)21-31-32(37)36(27-15-5-2-6-16-27)33(39-31)35-26-13-3-1-4-14-26/h7-12,17-21,26-27H,1-6,13-16,22H2/b31-21?,35-33-.

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

3-cyclohexyl-2-cyclohexylimino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 650.63 g/mol, XLogP of 8.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-2-cyclohexylimino-5-[[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 4239762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).