5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H20BrN3O5S — CID 21209476

About 5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 21209476) has the molecular formula C22H20BrN3O5S and a molecular weight of 518.39 g/mol. Its IUPAC name is 5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 21209476
• Molecular Formula: C22H20BrN3O5S
• Molecular Weight: 518.39 g/mol
• Exact Mass: 517.03
• IUPAC Name: 5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CCN1C(=O)C(=Cc2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)N(CC)C1=S
• InChI: InChI=1S/C22H20BrN3O5S/c1-3-24-20(27)18(21(28)25(4-2)22(24)32)12-15-11-16(23)7-10-19(15)31-13-14-5-8-17(9-6-14)26(29)30/h5-12H,3-4,13H2,1-2H3
• InChIKey: SCALWQQCFPSEJY-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 92.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.39
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The IUPAC name of 5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 21209476) is 5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

What is the SMILES notation for 5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The canonical SMILES for 5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=Cc2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)N(CC)C1=S.

What is the InChIKey of 5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

The InChIKey is SCALWQQCFPSEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O5S/c1-3-24-20(27)18(21(28)25(4-2)22(24)32)12-15-11-16(23)7-10-19(15)31-13-14-5-8-17(9-6-14)26(29)30/h5-12H,3-4,13H2,1-2H3.

What are the key properties of 5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?

5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 518.39 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 21209476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).