(5Z)-5-[[1-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one

C29H31BrN4O2S — CID 126133833

About (5Z)-5-[[1-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[1-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126133833) has the molecular formula C29H31BrN4O2S and a molecular weight of 579.56 g/mol. Its IUPAC name is (5Z)-5-[[1-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
• PubChem CID: 126133833
• Molecular Formula: C29H31BrN4O2S
• Molecular Weight: 579.56 g/mol
• Exact Mass: 578.14
• IUPAC Name: (5Z)-5-[[1-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
• SMILES: Cc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(N5CCOCC5)c(Br)c4)c3C)N(C)C2=S)cc1C
• InChI: InChI=1S/C29H31BrN4O2S/c1-18-6-7-23(14-19(18)2)34-28(35)27(31(5)29(34)37)16-22-15-20(3)33(21(22)4)24-8-9-26(25(30)17-24)32-10-12-36-13-11-32/h6-9,14-17H,10-13H2,1-5H3/b27-16-
• InChIKey: NLXJUTVBQCOJBP-YUMHPJSZSA-N
• XLogP: 5.91
• TPSA: 40.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.56
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one?

The IUPAC name of (5Z)-5-[[1-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 126133833) is (5Z)-5-[[1-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[[1-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one is Cc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(N5CCOCC5)c(Br)c4)c3C)N(C)C2=S)cc1C.

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

The InChIKey is NLXJUTVBQCOJBP-YUMHPJSZSA-N. The full InChI is InChI=1S/C29H31BrN4O2S/c1-18-6-7-23(14-19(18)2)34-28(35)27(31(5)29(34)37)16-22-15-20(3)33(21(22)4)24-8-9-26(25(30)17-24)32-10-12-36-13-11-32/h6-9,14-17H,10-13H2,1-5H3/b27-16-.

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

(5Z)-5-[[1-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 579.56 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-(3-bromo-4-morpholin-4-ylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(3,4-dimethylphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126133833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).