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

C35H27N3O2S — CID 126144108

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

(5Z)-1-(2,4-dimethylphenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione (PubChem CID 126144108) has the molecular formula C35H27N3O2S and a molecular weight of 553.69 g/mol. Its IUPAC name is (5Z)-1-(2,4-dimethylphenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5Z)-1-(2,4-dimethylphenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione
• PubChem CID: 126144108
• Molecular Formula: C35H27N3O2S
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.18
• IUPAC Name: (5Z)-1-(2,4-dimethylphenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione
• SMILES: Cc1ccc(N2C(=O)/C(=C\c3cc(-c4ccccc4)n(-c4ccccc4)c3-c3ccccc3)C(=O)NC2=S)c(C)c1
• InChI: InChI=1S/C35H27N3O2S/c1-23-18-19-30(24(2)20-23)38-34(40)29(33(39)36-35(38)41)21-27-22-31(25-12-6-3-7-13-25)37(28-16-10-5-11-17-28)32(27)26-14-8-4-9-15-26/h3-22H,1-2H3,(H,36,39,41)/b29-21-
• InChIKey: WQYMYRWWBSYOKN-ANYBSYGZSA-N
• XLogP: 7.26
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	7.26
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 (5Z)-1-(2,4-dimethylphenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione?

The IUPAC name of (5Z)-1-(2,4-dimethylphenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione (CID 126144108) is (5Z)-1-(2,4-dimethylphenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5Z)-1-(2,4-dimethylphenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione is Cc1ccc(N2C(=O)/C(=C\c3cc(-c4ccccc4)n(-c4ccccc4)c3-c3ccccc3)C(=O)NC2=S)c(C)c1.

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

The InChIKey is WQYMYRWWBSYOKN-ANYBSYGZSA-N. The full InChI is InChI=1S/C35H27N3O2S/c1-23-18-19-30(24(2)20-23)38-34(40)29(33(39)36-35(38)41)21-27-22-31(25-12-6-3-7-13-25)37(28-16-10-5-11-17-28)32(27)26-14-8-4-9-15-26/h3-22H,1-2H3,(H,36,39,41)/b29-21-.

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

(5Z)-1-(2,4-dimethylphenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione has a molecular weight of 553.69 g/mol, XLogP of 7.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(2,4-dimethylphenyl)-2-sulfanylidene-5-[(1,2,5-triphenylpyrrol-3-yl)methylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126144108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).