2-[[4-bromo-2-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile

C25H15BrFN3O3S — CID 124533002

About 2-[[4-bromo-2-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile

2-[[4-bromo-2-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile (PubChem CID 124533002) has the molecular formula C25H15BrFN3O3S and a molecular weight of 536.38 g/mol. Its IUPAC name is 2-[[4-bromo-2-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-bromo-2-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 124533002
• Molecular Formula: C25H15BrFN3O3S
• Molecular Weight: 536.38 g/mol
• Exact Mass: 535.00
• IUPAC Name: 2-[[4-bromo-2-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile
• SMILES: N#Cc1ccccc1COc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(c2ccccc2F)C1=O
• InChI: InChI=1S/C25H15BrFN3O3S/c26-18-9-10-22(33-14-16-6-2-1-5-15(16)13-28)17(11-18)12-19-23(31)29-25(34)30(24(19)32)21-8-4-3-7-20(21)27/h1-12H,14H2,(H,29,31,34)/b19-12+
• InChIKey: LTOVNXTVAZIZGL-XDHOZWIPSA-N
• XLogP: 4.87
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.38
LogP ≤ 5	4.87
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 2-[[4-bromo-2-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-bromo-2-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile (CID 124533002) is 2-[[4-bromo-2-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-bromo-2-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[4-bromo-2-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1ccc(Br)cc1/C=C1\C(=O)NC(=S)N(c2ccccc2F)C1=O.

What is the InChIKey of 2-[[4-bromo-2-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

The InChIKey is LTOVNXTVAZIZGL-XDHOZWIPSA-N. The full InChI is InChI=1S/C25H15BrFN3O3S/c26-18-9-10-22(33-14-16-6-2-1-5-15(16)13-28)17(11-18)12-19-23(31)29-25(34)30(24(19)32)21-8-4-3-7-20(21)27/h1-12H,14H2,(H,29,31,34)/b19-12+.

What are the key properties of 2-[[4-bromo-2-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile?

2-[[4-bromo-2-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 536.38 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-bromo-2-[(E)-[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 124533002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).