5-[(3,4-dichlorophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H14Cl2N2O3S — CID 90772523

About 5-[(3,4-dichlorophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(3,4-dichlorophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90772523) has the molecular formula C23H14Cl2N2O3S and a molecular weight of 469.35 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[(3,4-dichlorophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 90772523
• Molecular Formula: C23H14Cl2N2O3S
• Molecular Weight: 469.35 g/mol
• Exact Mass: 468.01
• IUPAC Name: 5-[(3,4-dichlorophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H14Cl2N2O3S/c24-19-11-6-14(13-20(19)25)12-18-21(28)26-23(31)27(22(18)29)15-7-9-17(10-8-15)30-16-4-2-1-3-5-16/h1-13H,(H,26,28,31)
• InChIKey: QYOIAVCSWRHVML-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.35
LogP ≤ 5	5.62
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 5-[(3,4-dichlorophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[(3,4-dichlorophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90772523) is 5-[(3,4-dichlorophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[(3,4-dichlorophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)C1=Cc1ccc(Cl)c(Cl)c1.

What is the InChIKey of 5-[(3,4-dichlorophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is QYOIAVCSWRHVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2N2O3S/c24-19-11-6-14(13-20(19)25)12-18-21(28)26-23(31)27(22(18)29)15-7-9-17(10-8-15)30-16-4-2-1-3-5-16/h1-13H,(H,26,28,31).

What are the key properties of 5-[(3,4-dichlorophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[(3,4-dichlorophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 469.35 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,4-dichlorophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90772523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).