methyl 2-[(5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C31H28BrN3O4S — CID 126130522

About methyl 2-[(5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[(5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 126130522) has the molecular formula C31H28BrN3O4S and a molecular weight of 618.55 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• PubChem CID: 126130522
• Molecular Formula: C31H28BrN3O4S
• Molecular Weight: 618.55 g/mol
• Exact Mass: 617.10
• IUPAC Name: methyl 2-[(5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
• SMILES: CCOc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(Br)c5ccccc45)c3C)N(CC(=O)OC)C2=S)cc1
• InChI: InChI=1S/C31H28BrN3O4S/c1-5-39-23-12-10-22(11-13-23)35-30(37)28(33(31(35)40)18-29(36)38-4)17-21-16-19(2)34(20(21)3)27-15-14-26(32)24-8-6-7-9-25(24)27/h6-17H,5,18H2,1-4H3/b28-17-
• InChIKey: AIILAFBTZJBUGP-QRQIAZFYSA-N
• XLogP: 6.56
• TPSA: 64.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.55
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 methyl 2-[(5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?

The IUPAC name of methyl 2-[(5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 126130522) is methyl 2-[(5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

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

The canonical SMILES for methyl 2-[(5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is CCOc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(Br)c5ccccc45)c3C)N(CC(=O)OC)C2=S)cc1.

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

The InChIKey is AIILAFBTZJBUGP-QRQIAZFYSA-N. The full InChI is InChI=1S/C31H28BrN3O4S/c1-5-39-23-12-10-22(11-13-23)35-30(37)28(33(31(35)40)18-29(36)38-4)17-21-16-19(2)34(20(21)3)27-15-14-26(32)24-8-6-7-9-25(24)27/h6-17H,5,18H2,1-4H3/b28-17-.

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

methyl 2-[(5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 618.55 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z)-5-[[1-(4-bromonaphthalen-1-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-(4-ethoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 126130522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).