(5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one

C27H21BrClN3O2S — CID 126130995

About (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126130995) has the molecular formula C27H21BrClN3O2S and a molecular weight of 566.91 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 126130995
• Molecular Formula: C27H21BrClN3O2S
• Molecular Weight: 566.91 g/mol
• Exact Mass: 565.02
• IUPAC Name: (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
• SMILES: O=C1/C(=C/c2cn(CCCOc3ccccc3Cl)c3ccc(Br)cc23)NC(=S)N1c1ccccc1
• InChI: InChI=1S/C27H21BrClN3O2S/c28-19-11-12-24-21(16-19)18(17-31(24)13-6-14-34-25-10-5-4-9-22(25)29)15-23-26(33)32(27(35)30-23)20-7-2-1-3-8-20/h1-5,7-12,15-17H,6,13-14H2,(H,30,35)/b23-15-
• InChIKey: KDMKKAHIVPRQRL-HAHDFKILSA-N
• XLogP: 6.79
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.91
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 126130995) is (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one is O=C1/C(=C/c2cn(CCCOc3ccccc3Cl)c3ccc(Br)cc23)NC(=S)N1c1ccccc1.

What is the InChIKey of (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is KDMKKAHIVPRQRL-HAHDFKILSA-N. The full InChI is InChI=1S/C27H21BrClN3O2S/c28-19-11-12-24-21(16-19)18(17-31(24)13-6-14-34-25-10-5-4-9-22(25)29)15-23-26(33)32(27(35)30-23)20-7-2-1-3-8-20/h1-5,7-12,15-17H,6,13-14H2,(H,30,35)/b23-15-.

What are the key properties of (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one?

(5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 566.91 g/mol, XLogP of 6.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126130995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).