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

C25H27BrN2O2S — CID 126097151

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

(5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126097151) has the molecular formula C25H27BrN2O2S and a molecular weight of 499.47 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 126097151
• Molecular Formula: C25H27BrN2O2S
• Molecular Weight: 499.47 g/mol
• Exact Mass: 498.10
• IUPAC Name: (5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
• SMILES: Cc1ccc(COc2ccc(Br)cc2/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1
• InChI: InChI=1S/C25H27BrN2O2S/c1-17-8-10-18(11-9-17)16-30-23-13-12-20(26)14-19(23)15-22-24(29)28(25(31)27(22)2)21-6-4-3-5-7-21/h8-15,21H,3-7,16H2,1-2H3/b22-15-
• InChIKey: OQEUNFRXGMLYLW-JCMHNJIXSA-N
• XLogP: 6.07
• TPSA: 32.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.47
LogP ≤ 5	6.07
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-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 126097151) is (5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one is Cc1ccc(COc2ccc(Br)cc2/C=C2/C(=O)N(C3CCCCC3)C(=S)N2C)cc1.

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

The InChIKey is OQEUNFRXGMLYLW-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H27BrN2O2S/c1-17-8-10-18(11-9-17)16-30-23-13-12-20(26)14-19(23)15-22-24(29)28(25(31)27(22)2)21-6-4-3-5-7-21/h8-15,21H,3-7,16H2,1-2H3/b22-15-.

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

(5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 499.47 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126097151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).