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

C23H21BrClN3O2S — CID 126145201

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

(5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126145201) has the molecular formula C23H21BrClN3O2S and a molecular weight of 518.86 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 126145201
• Molecular Formula: C23H21BrClN3O2S
• Molecular Weight: 518.86 g/mol
• Exact Mass: 517.02
• IUPAC Name: (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one
• SMILES: CCN1C(=O)/C(=C/c2cn(CCCOc3ccccc3Cl)c3ccc(Br)cc23)NC1=S
• InChI: InChI=1S/C23H21BrClN3O2S/c1-2-28-22(29)19(26-23(28)31)12-15-14-27(20-9-8-16(24)13-17(15)20)10-5-11-30-21-7-4-3-6-18(21)25/h3-4,6-9,12-14H,2,5,10-11H2,1H3,(H,26,31)/b19-12-
• InChIKey: JQCISBWWSJLNPZ-UNOMPAQXSA-N
• XLogP: 5.60
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.86
LogP ≤ 5	5.60
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-ethyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one (CID 126145201) is (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C/c2cn(CCCOc3ccccc3Cl)c3ccc(Br)cc23)NC1=S.

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

The InChIKey is JQCISBWWSJLNPZ-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H21BrClN3O2S/c1-2-28-22(29)19(26-23(28)31)12-15-14-27(20-9-8-16(24)13-17(15)20)10-5-11-30-21-7-4-3-6-18(21)25/h3-4,6-9,12-14H,2,5,10-11H2,1H3,(H,26,31)/b19-12-.

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

(5Z)-5-[[5-bromo-1-[3-(2-chlorophenoxy)propyl]indol-3-yl]methylidene]-3-ethyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 518.86 g/mol, XLogP of 5.60, 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-ethyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126145201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).