2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-chlorophenyl)acetamide

C25H17BrClN3O4S — CID 126276856

About 2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-chlorophenyl)acetamide

2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-chlorophenyl)acetamide (PubChem CID 126276856) has the molecular formula C25H17BrClN3O4S and a molecular weight of 570.85 g/mol. Its IUPAC name is 2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-chlorophenyl)acetamide
• PubChem CID: 126276856
• Molecular Formula: C25H17BrClN3O4S
• Molecular Weight: 570.85 g/mol
• Exact Mass: 568.98
• IUPAC Name: 2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-chlorophenyl)acetamide
• SMILES: O=C(COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1Br)Nc1ccccc1Cl
• InChI: InChI=1S/C25H17BrClN3O4S/c26-18-13-15(10-11-21(18)34-14-22(31)28-20-9-5-4-8-19(20)27)12-17-23(32)29-25(35)30(24(17)33)16-6-2-1-3-7-16/h1-13H,14H2,(H,28,31)(H,29,32,35)/b17-12-
• InChIKey: HDEMPUWGPDQGPS-ATVHPVEESA-N
• XLogP: 4.95
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.85
LogP ≤ 5	4.95
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 2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-chlorophenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-chlorophenyl)acetamide (CID 126276856) is 2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-chlorophenyl)acetamide.

What is the SMILES notation for 2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-chlorophenyl)acetamide?

The canonical SMILES for 2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-chlorophenyl)acetamide is O=C(COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1Br)Nc1ccccc1Cl.

What is the InChIKey of 2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-chlorophenyl)acetamide?

The InChIKey is HDEMPUWGPDQGPS-ATVHPVEESA-N. The full InChI is InChI=1S/C25H17BrClN3O4S/c26-18-13-15(10-11-21(18)34-14-22(31)28-20-9-5-4-8-19(20)27)12-17-23(32)29-25(35)30(24(17)33)16-6-2-1-3-7-16/h1-13H,14H2,(H,28,31)(H,29,32,35)/b17-12-.

What are the key properties of 2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-chlorophenyl)acetamide?

2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-chlorophenyl)acetamide has a molecular weight of 570.85 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 126276856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).