3-[5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

C25H16BrClN2O5S — CID 4009991

About 3-[5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid

3-[5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (PubChem CID 4009991) has the molecular formula C25H16BrClN2O5S and a molecular weight of 571.84 g/mol. Its IUPAC name is 3-[5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
• PubChem CID: 4009991
• Molecular Formula: C25H16BrClN2O5S
• Molecular Weight: 571.84 g/mol
• Exact Mass: 569.97
• IUPAC Name: 3-[5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
• SMILES: O=C1NC(=S)N(c2cccc(C(=O)O)c2)C(=O)C1=Cc1cc(Br)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C25H16BrClN2O5S/c26-17-8-9-21(34-13-15-4-1-2-7-20(15)27)16(10-17)12-19-22(30)28-25(35)29(23(19)31)18-6-3-5-14(11-18)24(32)33/h1-12H,13H2,(H,32,33)(H,28,30,35)
• InChIKey: NIMRSVNSMPWHDO-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.84
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
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 3-[5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The IUPAC name of 3-[5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid (CID 4009991) is 3-[5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid.

What is the SMILES notation for 3-[5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The canonical SMILES for 3-[5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is O=C1NC(=S)N(c2cccc(C(=O)O)c2)C(=O)C1=Cc1cc(Br)ccc1OCc1ccccc1Cl.

What is the InChIKey of 3-[5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

The InChIKey is NIMRSVNSMPWHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrClN2O5S/c26-17-8-9-21(34-13-15-4-1-2-7-20(15)27)16(10-17)12-19-22(30)28-25(35)29(23(19)31)18-6-3-5-14(11-18)24(32)33/h1-12H,13H2,(H,32,33)(H,28,30,35).

What are the key properties of 3-[5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid?

3-[5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid has a molecular weight of 571.84 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid is sourced from PubChem (CID 4009991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).