(5Z)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one

C25H27BrN2O3S — CID 126094213

About (5Z)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126094213) has the molecular formula C25H27BrN2O3S and a molecular weight of 515.47 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 126094213
• Molecular Formula: C25H27BrN2O3S
• Molecular Weight: 515.47 g/mol
• Exact Mass: 514.09
• IUPAC Name: (5Z)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
• SMILES: CCOc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc(Br)c1OCc1ccccc1
• InChI: InChI=1S/C25H27BrN2O3S/c1-2-30-22-15-18(13-20(26)23(22)31-16-17-9-5-3-6-10-17)14-21-24(29)28(25(32)27-21)19-11-7-4-8-12-19/h3,5-6,9-10,13-15,19H,2,4,7-8,11-12,16H2,1H3,(H,27,32)/b21-14-
• InChIKey: HZYSDIBGJXSISI-STZFKDTASA-N
• XLogP: 5.82
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.47
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
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)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one (CID 126094213) is (5Z)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5Z)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one is CCOc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc(Br)c1OCc1ccccc1.

What is the InChIKey of (5Z)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is HZYSDIBGJXSISI-STZFKDTASA-N. The full InChI is InChI=1S/C25H27BrN2O3S/c1-2-30-22-15-18(13-20(26)23(22)31-16-17-9-5-3-6-10-17)14-21-24(29)28(25(32)27-21)19-11-7-4-8-12-19/h3,5-6,9-10,13-15,19H,2,4,7-8,11-12,16H2,1H3,(H,27,32)/b21-14-.

What are the key properties of (5Z)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one?

(5Z)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 515.47 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126094213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).