(5Z)-5-[[5-bromo-1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one

C27H21BrClN3O2S — CID 126138075

About (5Z)-5-[[5-bromo-1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[5-bromo-1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (PubChem CID 126138075) has the molecular formula C27H21BrClN3O2S and a molecular weight of 566.91 g/mol. Its IUPAC name is (5Z)-5-[[5-bromo-1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-bromo-1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 126138075
• Molecular Formula: C27H21BrClN3O2S
• Molecular Weight: 566.91 g/mol
• Exact Mass: 565.02
• IUPAC Name: (5Z)-5-[[5-bromo-1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
• SMILES: CCOc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4Cl)c4ccc(Br)cc34)NC2=S)cc1
• InChI: InChI=1S/C27H21BrClN3O2S/c1-2-34-21-10-8-20(9-11-21)32-26(33)24(30-27(32)35)13-18-16-31(15-17-5-3-4-6-23(17)29)25-12-7-19(28)14-22(18)25/h3-14,16H,2,15H2,1H3,(H,30,35)/b24-13-
• InChIKey: JUBOKOLYALPBMN-CFRMEGHHSA-N
• XLogP: 6.77
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.91
LogP ≤ 5	6.77
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-[[5-bromo-1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-bromo-1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one (CID 126138075) is (5Z)-5-[[5-bromo-1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[5-bromo-1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is CCOc1ccc(N2C(=O)/C(=C/c3cn(Cc4ccccc4Cl)c4ccc(Br)cc34)NC2=S)cc1.

What is the InChIKey of (5Z)-5-[[5-bromo-1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one?

The InChIKey is JUBOKOLYALPBMN-CFRMEGHHSA-N. The full InChI is InChI=1S/C27H21BrClN3O2S/c1-2-34-21-10-8-20(9-11-21)32-26(33)24(30-27(32)35)13-18-16-31(15-17-5-3-4-6-23(17)29)25-12-7-19(28)14-22(18)25/h3-14,16H,2,15H2,1H3,(H,30,35)/b24-13-.

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

(5Z)-5-[[5-bromo-1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one has a molecular weight of 566.91 g/mol, XLogP of 6.77, 6 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-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126138075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).