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

C22H14Cl2N2O3S2 — CID 126240045

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

(5E)-1-(3-chloro-4-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126240045) has the molecular formula C22H14Cl2N2O3S2 and a molecular weight of 489.41 g/mol. Its IUPAC name is (5E)-1-(3-chloro-4-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: (5E)-1-(3-chloro-4-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 126240045
• Molecular Formula: C22H14Cl2N2O3S2
• Molecular Weight: 489.41 g/mol
• Exact Mass: 487.98
• IUPAC Name: (5E)-1-(3-chloro-4-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1ccc(N2C(=O)/C(=C/c3ccc(Sc4ccc(Cl)cc4)o3)C(=O)NC2=S)cc1Cl
• InChI: InChI=1S/C22H14Cl2N2O3S2/c1-12-2-5-14(10-18(12)24)26-21(28)17(20(27)25-22(26)30)11-15-6-9-19(29-15)31-16-7-3-13(23)4-8-16/h2-11H,1H3,(H,25,27,30)/b17-11+
• InChIKey: UDNXLFIXCJQWJS-GZTJUZNOSA-N
• XLogP: 5.88
• TPSA: 62.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.41
LogP ≤ 5	5.88
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': '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-(3-chloro-4-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of (5E)-1-(3-chloro-4-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126240045) is (5E)-1-(3-chloro-4-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for (5E)-1-(3-chloro-4-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(N2C(=O)/C(=C/c3ccc(Sc4ccc(Cl)cc4)o3)C(=O)NC2=S)cc1Cl.

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

The InChIKey is UDNXLFIXCJQWJS-GZTJUZNOSA-N. The full InChI is InChI=1S/C22H14Cl2N2O3S2/c1-12-2-5-14(10-18(12)24)26-21(28)17(20(27)25-22(26)30)11-15-6-9-19(29-15)31-16-7-3-13(23)4-8-16/h2-11H,1H3,(H,25,27,30)/b17-11+.

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

(5E)-1-(3-chloro-4-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 489.41 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-chloro-4-methylphenyl)-5-[[5-(4-chlorophenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126240045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).