(5E)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione

C33H22ClN3O2S — CID 6282501

About (5E)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione

(5E)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione (PubChem CID 6282501) has the molecular formula C33H22ClN3O2S and a molecular weight of 560.08 g/mol. Its IUPAC name is (5E)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione
• PubChem CID: 6282501
• Molecular Formula: C33H22ClN3O2S
• Molecular Weight: 560.08 g/mol
• Exact Mass: 559.11
• IUPAC Name: (5E)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1
• InChI: InChI=1S/C33H22ClN3O2S/c34-25-16-18-27(19-17-25)37-32(39)28(31(38)35-33(37)40)20-24-21-29(22-10-4-1-5-11-22)36(26-14-8-3-9-15-26)30(24)23-12-6-2-7-13-23/h1-21H,(H,35,38,40)/b28-20+
• InChIKey: FGHQQNJVUWGHMM-VFCFBJKWSA-N
• XLogP: 7.30
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.08
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', '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)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione (CID 6282501) is (5E)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione.

What is the SMILES notation for (5E)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione?

The canonical SMILES for (5E)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1.

What is the InChIKey of (5E)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione?

The InChIKey is FGHQQNJVUWGHMM-VFCFBJKWSA-N. The full InChI is InChI=1S/C33H22ClN3O2S/c34-25-16-18-27(19-17-25)37-32(39)28(31(38)35-33(37)40)20-24-21-29(22-10-4-1-5-11-22)36(26-14-8-3-9-15-26)30(24)23-12-6-2-7-13-23/h1-21H,(H,35,38,40)/b28-20+.

What are the key properties of (5E)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione?

(5E)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione has a molecular weight of 560.08 g/mol, XLogP of 7.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(4-chlorophenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6282501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).