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

C28H27BrN2O2S — CID 126086070

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

(5Z)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126086070) has the molecular formula C28H27BrN2O2S and a molecular weight of 535.51 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 126086070
• Molecular Formula: C28H27BrN2O2S
• Molecular Weight: 535.51 g/mol
• Exact Mass: 534.10
• IUPAC Name: (5Z)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
• SMILES: CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccc(OCc2ccc3ccccc3c2)c(Br)c1
• InChI: InChI=1S/C28H27BrN2O2S/c1-30-25(27(32)31(28(30)34)23-9-3-2-4-10-23)17-19-12-14-26(24(29)16-19)33-18-20-11-13-21-7-5-6-8-22(21)15-20/h5-8,11-17,23H,2-4,9-10,18H2,1H3/b25-17-
• InChIKey: LOTDNVPNIKPKNW-UQQQWYQISA-N
• XLogP: 6.91
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.51
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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

The IUPAC name of (5Z)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 126086070) is (5Z)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one is CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccc(OCc2ccc3ccccc3c2)c(Br)c1.

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

The InChIKey is LOTDNVPNIKPKNW-UQQQWYQISA-N. The full InChI is InChI=1S/C28H27BrN2O2S/c1-30-25(27(32)31(28(30)34)23-9-3-2-4-10-23)17-19-12-14-26(24(29)16-19)33-18-20-11-13-21-7-5-6-8-22(21)15-20/h5-8,11-17,23H,2-4,9-10,18H2,1H3/b25-17-.

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

(5Z)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 535.51 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126086070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).