4-[(5E)-5-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

C25H20N4O7S — CID 126199762

About 4-[(5E)-5-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

4-[(5E)-5-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (PubChem CID 126199762) has the molecular formula C25H20N4O7S and a molecular weight of 520.52 g/mol. Its IUPAC name is 4-[(5E)-5-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(5E)-5-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
• PubChem CID: 126199762
• Molecular Formula: C25H20N4O7S
• Molecular Weight: 520.52 g/mol
• Exact Mass: 520.11
• IUPAC Name: 4-[(5E)-5-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
• SMILES: COc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccc(C(=O)O)cc4)C3=O)c2C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C25H20N4O7S/c1-13-10-16(14(2)27(13)20-9-8-18(36-3)12-21(20)29(34)35)11-19-22(30)26-25(37)28(23(19)31)17-6-4-15(5-7-17)24(32)33/h4-12H,1-3H3,(H,32,33)(H,26,30,37)/b19-11+
• InChIKey: FZCOGTHDANCTNZ-YBFXNURJSA-N
• XLogP: 3.54
• TPSA: 144.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.52
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-5-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The IUPAC name of 4-[(5E)-5-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (CID 126199762) is 4-[(5E)-5-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

What is the SMILES notation for 4-[(5E)-5-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The canonical SMILES for 4-[(5E)-5-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is COc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccc(C(=O)O)cc4)C3=O)c2C)c([N+](=O)[O-])c1.

What is the InChIKey of 4-[(5E)-5-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The InChIKey is FZCOGTHDANCTNZ-YBFXNURJSA-N. The full InChI is InChI=1S/C25H20N4O7S/c1-13-10-16(14(2)27(13)20-9-8-18(36-3)12-21(20)29(34)35)11-19-22(30)26-25(37)28(23(19)31)17-6-4-15(5-7-17)24(32)33/h4-12H,1-3H3,(H,32,33)(H,26,30,37)/b19-11+.

What are the key properties of 4-[(5E)-5-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

4-[(5E)-5-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid has a molecular weight of 520.52 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5E)-5-[[1-(4-methoxy-2-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is sourced from PubChem (CID 126199762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).