(5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C26H24BrN3O3S — CID 126394343

About (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126394343) has the molecular formula C26H24BrN3O3S and a molecular weight of 538.47 g/mol. Its IUPAC name is (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126394343
• Molecular Formula: C26H24BrN3O3S
• Molecular Weight: 538.47 g/mol
• Exact Mass: 537.07
• IUPAC Name: (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OCc4ccc(Br)cc4)cc3)c2C)C(=O)NC1=S
• InChI: InChI=1S/C26H24BrN3O3S/c1-4-29-25(32)23(24(31)28-26(29)34)14-19-13-16(2)30(17(19)3)21-9-11-22(12-10-21)33-15-18-5-7-20(27)8-6-18/h5-14H,4,15H2,1-3H3,(H,28,31,34)/b23-14+
• InChIKey: AKFDOPOYLKVKLX-OEAKJJBVSA-N
• XLogP: 5.08
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.47
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126394343) is (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OCc4ccc(Br)cc4)cc3)c2C)C(=O)NC1=S.

What is the InChIKey of (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is AKFDOPOYLKVKLX-OEAKJJBVSA-N. The full InChI is InChI=1S/C26H24BrN3O3S/c1-4-29-25(32)23(24(31)28-26(29)34)14-19-13-16(2)30(17(19)3)21-9-11-22(12-10-21)33-15-18-5-7-20(27)8-6-18/h5-14H,4,15H2,1-3H3,(H,28,31,34)/b23-14+.

What are the key properties of (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

(5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 538.47 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126394343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).