2-[(4E)-4-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide

C32H29N5O5S — CID 126228795

About 2-[(4E)-4-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide

2-[(4E)-4-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide (PubChem CID 126228795) has the molecular formula C32H29N5O5S and a molecular weight of 595.68 g/mol. Its IUPAC name is 2-[(4E)-4-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4E)-4-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
• PubChem CID: 126228795
• Molecular Formula: C32H29N5O5S
• Molecular Weight: 595.68 g/mol
• Exact Mass: 595.19
• IUPAC Name: 2-[(4E)-4-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
• SMILES: CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)c2C)C1=O
• InChI: InChI=1S/C32H29N5O5S/c1-4-22-7-5-6-8-28(22)33-30(38)19-35-31(39)29(34-32(35)40)18-23-17-20(2)36(21(23)3)24-9-13-26(14-10-24)43-27-15-11-25(12-16-27)37(41)42/h5-18H,4,19H2,1-3H3,(H,33,38)(H,34,40)/b29-18+
• InChIKey: CECCKTAGBDKKNA-RDRPBHBLSA-N
• XLogP: 6.25
• TPSA: 126.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.68
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide?

The IUPAC name of 2-[(4E)-4-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide (CID 126228795) is 2-[(4E)-4-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide.

What is the SMILES notation for 2-[(4E)-4-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide?

The canonical SMILES for 2-[(4E)-4-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(Sc4ccc([N+](=O)[O-])cc4)cc3)c2C)C1=O.

What is the InChIKey of 2-[(4E)-4-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide?

The InChIKey is CECCKTAGBDKKNA-RDRPBHBLSA-N. The full InChI is InChI=1S/C32H29N5O5S/c1-4-22-7-5-6-8-28(22)33-30(38)19-35-31(39)29(34-32(35)40)18-23-17-20(2)36(21(23)3)24-9-13-26(14-10-24)43-27-15-11-25(12-16-27)37(41)42/h5-18H,4,19H2,1-3H3,(H,33,38)(H,34,40)/b29-18+.

What are the key properties of 2-[(4E)-4-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide?

2-[(4E)-4-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide has a molecular weight of 595.68 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[[2,5-dimethyl-1-[4-(4-nitrophenyl)sulfanylphenyl]pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 126228795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).