(5Z)-3-cyclohexyl-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one

C30H32N2O3S — CID 126093451

About (5Z)-3-cyclohexyl-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-3-cyclohexyl-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126093451) has the molecular formula C30H32N2O3S and a molecular weight of 500.66 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-cyclohexyl-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 126093451
• Molecular Formula: C30H32N2O3S
• Molecular Weight: 500.66 g/mol
• Exact Mass: 500.21
• IUPAC Name: (5Z)-3-cyclohexyl-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
• SMILES: CCOc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)ccc1OCc1ccc2ccccc2c1
• InChI: InChI=1S/C30H32N2O3S/c1-3-34-28-19-21(18-26-29(33)32(30(36)31(26)2)25-11-5-4-6-12-25)14-16-27(28)35-20-22-13-15-23-9-7-8-10-24(23)17-22/h7-10,13-19,25H,3-6,11-12,20H2,1-2H3/b26-18-
• InChIKey: GGCLIOLUZDSCPB-ITYLOYPMSA-N
• XLogP: 6.55
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.66
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-cyclohexyl-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-3-cyclohexyl-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 126093451) is (5Z)-3-cyclohexyl-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5Z)-3-cyclohexyl-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5Z)-3-cyclohexyl-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one is CCOc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)ccc1OCc1ccc2ccccc2c1.

What is the InChIKey of (5Z)-3-cyclohexyl-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is GGCLIOLUZDSCPB-ITYLOYPMSA-N. The full InChI is InChI=1S/C30H32N2O3S/c1-3-34-28-19-21(18-26-29(33)32(30(36)31(26)2)25-11-5-4-6-12-25)14-16-27(28)35-20-22-13-15-23-9-7-8-10-24(23)17-22/h7-10,13-19,25H,3-6,11-12,20H2,1-2H3/b26-18-.

What are the key properties of (5Z)-3-cyclohexyl-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?

(5Z)-3-cyclohexyl-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 500.66 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-cyclohexyl-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126093451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).