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

C20H15BrIN3O5S — CID 124601488

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

5-[[3-bromo-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 124601488) has the molecular formula C20H15BrIN3O5S and a molecular weight of 616.23 g/mol. Its IUPAC name is 5-[[3-bromo-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

• Compound Name: 5-[[3-bromo-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• PubChem CID: 124601488
• Molecular Formula: C20H15BrIN3O5S
• Molecular Weight: 616.23 g/mol
• Exact Mass: 614.90
• IUPAC Name: 5-[[3-bromo-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
• SMILES: CN1C(=O)C(=Cc2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)C(=O)N(C)C1=S
• InChI: InChI=1S/C20H15BrIN3O5S/c1-23-18(26)14(19(27)24(2)20(23)31)7-12-8-15(21)17(16(22)9-12)30-10-11-3-5-13(6-4-11)25(28)29/h3-9H,10H2,1-2H3
• InChIKey: OELGNOQESKIOSR-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 92.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.23
LogP ≤ 5	4.14
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': 'iodine', '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'}

Frequently Asked Questions

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

The IUPAC name of 5-[[3-bromo-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 124601488) is 5-[[3-bromo-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

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

The canonical SMILES for 5-[[3-bromo-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)C(=Cc2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)C(=O)N(C)C1=S.

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

The InChIKey is OELGNOQESKIOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrIN3O5S/c1-23-18(26)14(19(27)24(2)20(23)31)7-12-8-15(21)17(16(22)9-12)30-10-11-3-5-13(6-4-11)25(28)29/h3-9H,10H2,1-2H3.

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

5-[[3-bromo-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 616.23 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-bromo-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 124601488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).