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

C25H22ClN3O2S — CID 126241666

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

(5E)-1-(2-chlorophenyl)-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126241666) has the molecular formula C25H22ClN3O2S and a molecular weight of 463.99 g/mol. Its IUPAC name is (5E)-1-(2-chlorophenyl)-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(2-chlorophenyl)-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126241666
• Molecular Formula: C25H22ClN3O2S
• Molecular Weight: 463.99 g/mol
• Exact Mass: 463.11
• IUPAC Name: (5E)-1-(2-chlorophenyl)-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1cc(C)cc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccccc4Cl)C3=O)c2C)c1
• InChI: InChI=1S/C25H22ClN3O2S/c1-14-9-15(2)11-19(10-14)28-16(3)12-18(17(28)4)13-20-23(30)27-25(32)29(24(20)31)22-8-6-5-7-21(22)26/h5-13H,1-4H3,(H,27,30,32)/b20-13+
• InChIKey: QJVLSYDVCKEVCN-DEDYPNTBSA-N
• XLogP: 5.20
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.99
LogP ≤ 5	5.20
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': '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)-1-(2-chlorophenyl)-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(2-chlorophenyl)-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126241666) is (5E)-1-(2-chlorophenyl)-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5E)-1-(2-chlorophenyl)-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cc(C)cc(-n2c(C)cc(/C=C3\C(=O)NC(=S)N(c4ccccc4Cl)C3=O)c2C)c1.

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

The InChIKey is QJVLSYDVCKEVCN-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H22ClN3O2S/c1-14-9-15(2)11-19(10-14)28-16(3)12-18(17(28)4)13-20-23(30)27-25(32)29(24(20)31)22-8-6-5-7-21(22)26/h5-13H,1-4H3,(H,27,30,32)/b20-13+.

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

(5E)-1-(2-chlorophenyl)-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 463.99 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(2-chlorophenyl)-5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126241666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).