(5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one

C23H22BrN3OS — CID 126131940

About (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126131940) has the molecular formula C23H22BrN3OS and a molecular weight of 468.42 g/mol. Its IUPAC name is (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 126131940
• Molecular Formula: C23H22BrN3OS
• Molecular Weight: 468.42 g/mol
• Exact Mass: 467.07
• IUPAC Name: (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
• SMILES: CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(Br)c4ccccc34)c2C)N(C)C1=S
• InChI: InChI=1S/C23H22BrN3OS/c1-5-26-22(28)21(25(4)23(26)29)13-16-12-14(2)27(15(16)3)20-11-10-19(24)17-8-6-7-9-18(17)20/h6-13H,5H2,1-4H3/b21-13-
• InChIKey: DLDPBRYPFQGAGR-BKUYFWCQSA-N
• XLogP: 5.43
• TPSA: 28.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.42
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', '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-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 126131940) is (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?

The canonical SMILES for (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one is CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(Br)c4ccccc34)c2C)N(C)C1=S.

What is the InChIKey of (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?

The InChIKey is DLDPBRYPFQGAGR-BKUYFWCQSA-N. The full InChI is InChI=1S/C23H22BrN3OS/c1-5-26-22(28)21(25(4)23(26)29)13-16-12-14(2)27(15(16)3)20-11-10-19(24)17-8-6-7-9-18(17)20/h6-13H,5H2,1-4H3/b21-13-.

What are the key properties of (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one?

(5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 468.42 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126131940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).