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

C19H13Br2N3O4S — CID 126258256

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

2-[2,6-dibromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 126258256) has the molecular formula C19H13Br2N3O4S and a molecular weight of 539.21 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[2,6-dibromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
• PubChem CID: 126258256
• Molecular Formula: C19H13Br2N3O4S
• Molecular Weight: 539.21 g/mol
• Exact Mass: 536.90
• IUPAC Name: 2-[2,6-dibromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
• SMILES: NC(=O)COc1c(Br)cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1Br
• InChI: InChI=1S/C19H13Br2N3O4S/c20-13-7-10(8-14(21)16(13)28-9-15(22)25)6-12-17(26)23-19(29)24(18(12)27)11-4-2-1-3-5-11/h1-8H,9H2,(H2,22,25)(H,23,26,29)/b12-6-
• InChIKey: SCVRWBRXUUFYHC-SDQBBNPISA-N
• XLogP: 2.91
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.21
LogP ≤ 5	2.91
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-[2,6-dibromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide?

The IUPAC name of 2-[2,6-dibromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide (CID 126258256) is 2-[2,6-dibromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide.

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

The canonical SMILES for 2-[2,6-dibromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is NC(=O)COc1c(Br)cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1Br.

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

The InChIKey is SCVRWBRXUUFYHC-SDQBBNPISA-N. The full InChI is InChI=1S/C19H13Br2N3O4S/c20-13-7-10(8-14(21)16(13)28-9-15(22)25)6-12-17(26)23-19(29)24(18(12)27)11-4-2-1-3-5-11/h1-8H,9H2,(H2,22,25)(H,23,26,29)/b12-6-.

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

2-[2,6-dibromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 539.21 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dibromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 126258256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).