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

C27H22BrN3O5S — CID 126271180

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

2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126271180) has the molecular formula C27H22BrN3O5S and a molecular weight of 580.46 g/mol. Its IUPAC name is 2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126271180
• Molecular Formula: C27H22BrN3O5S
• Molecular Weight: 580.46 g/mol
• Exact Mass: 579.05
• IUPAC Name: 2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide
• SMILES: COc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc(Br)c1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C27H22BrN3O5S/c1-16-8-6-7-11-21(16)29-23(32)15-36-24-20(28)13-17(14-22(24)35-2)12-19-25(33)30-27(37)31(26(19)34)18-9-4-3-5-10-18/h3-14H,15H2,1-2H3,(H,29,32)(H,30,33,37)/b19-12-
• InChIKey: HLACVPLKSBMPMS-UNOMPAQXSA-N
• XLogP: 4.61
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.46
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
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': '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]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide (CID 126271180) is 2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(2-methylphenyl)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]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide is COc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc(Br)c1OCC(=O)Nc1ccccc1C.

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

The InChIKey is HLACVPLKSBMPMS-UNOMPAQXSA-N. The full InChI is InChI=1S/C27H22BrN3O5S/c1-16-8-6-7-11-21(16)29-23(32)15-36-24-20(28)13-17(14-22(24)35-2)12-19-25(33)30-27(37)31(26(19)34)18-9-4-3-5-10-18/h3-14H,15H2,1-2H3,(H,29,32)(H,30,33,37)/b19-12-.

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

2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 580.46 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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]-6-methoxyphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126271180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).