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

C26H19Br2N3O4S — CID 126268465

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

2-[2,4-dibromo-6-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126268465) has the molecular formula C26H19Br2N3O4S and a molecular weight of 629.33 g/mol. Its IUPAC name is 2-[2,4-dibromo-6-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,4-dibromo-6-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126268465
• Molecular Formula: C26H19Br2N3O4S
• Molecular Weight: 629.33 g/mol
• Exact Mass: 626.95
• IUPAC Name: 2-[2,4-dibromo-6-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)COc1c(Br)cc(Br)cc1/C=C1/C(=O)NC(=S)N(c2ccccc2)C1=O
• InChI: InChI=1S/C26H19Br2N3O4S/c1-15-7-5-6-10-21(15)29-22(32)14-35-23-16(11-17(27)13-20(23)28)12-19-24(33)30-26(36)31(25(19)34)18-8-3-2-4-9-18/h2-13H,14H2,1H3,(H,29,32)(H,30,33,36)/b19-12-
• InChIKey: HKYLLYPUDNYAIZ-UNOMPAQXSA-N
• XLogP: 5.37
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.33
LogP ≤ 5	5.37
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-[2,4-dibromo-6-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[2,4-dibromo-6-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 126268465) is 2-[2,4-dibromo-6-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[2,4-dibromo-6-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)COc1c(Br)cc(Br)cc1/C=C1/C(=O)NC(=S)N(c2ccccc2)C1=O.

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

The InChIKey is HKYLLYPUDNYAIZ-UNOMPAQXSA-N. The full InChI is InChI=1S/C26H19Br2N3O4S/c1-15-7-5-6-10-21(15)29-22(32)14-35-23-16(11-17(27)13-20(23)28)12-19-24(33)30-26(36)31(25(19)34)18-8-3-2-4-9-18/h2-13H,14H2,1H3,(H,29,32)(H,30,33,36)/b19-12-.

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

2-[2,4-dibromo-6-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 629.33 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-dibromo-6-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126268465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).