1-(2,3-dimethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C24H18N4O5S — CID 1372874

About 1-(2,3-dimethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(2,3-dimethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1372874) has the molecular formula C24H18N4O5S and a molecular weight of 474.50 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 1-(2,3-dimethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 1372874
• Molecular Formula: C24H18N4O5S
• Molecular Weight: 474.50 g/mol
• Exact Mass: 474.10
• IUPAC Name: 1-(2,3-dimethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: Cc1cccc(N2C(=O)C(=Cc3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C(=O)NC2=S)c1C
• InChI: InChI=1S/C24H18N4O5S/c1-14-4-3-5-20(15(14)2)27-23(30)19(22(29)26-24(27)34)12-16-6-9-18(10-7-16)33-21-11-8-17(13-25-21)28(31)32/h3-13H,1-2H3,(H,26,29,34)
• InChIKey: PAESNWPRGRLMSE-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 114.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.50
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 1-(2,3-dimethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1372874) is 1-(2,3-dimethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 1-(2,3-dimethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 1-(2,3-dimethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cccc(N2C(=O)C(=Cc3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C(=O)NC2=S)c1C.

What is the InChIKey of 1-(2,3-dimethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is PAESNWPRGRLMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O5S/c1-14-4-3-5-20(15(14)2)27-23(30)19(22(29)26-24(27)34)12-16-6-9-18(10-7-16)33-21-11-8-17(13-25-21)28(31)32/h3-13H,1-2H3,(H,26,29,34).

What are the key properties of 1-(2,3-dimethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?

1-(2,3-dimethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 474.50 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dimethylphenyl)-5-[[4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1372874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).