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

C20H15BrClN3O5S — CID 126230762

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

2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126230762) has the molecular formula C20H15BrClN3O5S and a molecular weight of 524.78 g/mol. Its IUPAC name is 2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126230762
• Molecular Formula: C20H15BrClN3O5S
• Molecular Weight: 524.78 g/mol
• Exact Mass: 522.96
• IUPAC Name: 2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C20H15BrClN3O5S/c1-29-15-8-10(6-13-18(27)24-20(31)25-19(13)28)7-14(21)17(15)30-9-16(26)23-12-4-2-11(22)3-5-12/h2-8H,9H2,1H3,(H,23,26)(H2,24,25,27,28,31)
• InChIKey: MLFCIUVWMVMGRG-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.78
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
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-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide (CID 126230762) is 2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide is COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Br)c1OCC(=O)Nc1ccc(Cl)cc1.

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

The InChIKey is MLFCIUVWMVMGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrClN3O5S/c1-29-15-8-10(6-13-18(27)24-20(31)25-19(13)28)7-14(21)17(15)30-9-16(26)23-12-4-2-11(22)3-5-12/h2-8H,9H2,1H3,(H,23,26)(H2,24,25,27,28,31).

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

2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 524.78 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-methoxyphenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126230762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).