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

C27H21BrClN3O5S — CID 126264230

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

2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126264230) has the molecular formula C27H21BrClN3O5S and a molecular weight of 614.91 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-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126264230
• Molecular Formula: C27H21BrClN3O5S
• Molecular Weight: 614.91 g/mol
• Exact Mass: 613.01
• IUPAC Name: 2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc(Br)c1OCC(=O)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C27H21BrClN3O5S/c1-2-36-22-14-16(12-20-25(34)31-27(38)32(26(20)35)19-6-4-3-5-7-19)13-21(28)24(22)37-15-23(33)30-18-10-8-17(29)9-11-18/h3-14H,2,15H2,1H3,(H,30,33)(H,31,34,38)/b20-12-
• InChIKey: SXDXEJGWNSRYTE-NDENLUEZSA-N
• XLogP: 5.35
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.91
LogP ≤ 5	5.35
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-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide (CID 126264230) is 2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-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]-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide?

The canonical SMILES for 2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide is CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc(Br)c1OCC(=O)Nc1ccc(Cl)cc1.

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

The InChIKey is SXDXEJGWNSRYTE-NDENLUEZSA-N. The full InChI is InChI=1S/C27H21BrClN3O5S/c1-2-36-22-14-16(12-20-25(34)31-27(38)32(26(20)35)19-6-4-3-5-7-19)13-21(28)24(22)37-15-23(33)30-18-10-8-17(29)9-11-18/h3-14H,2,15H2,1H3,(H,30,33)(H,31,34,38)/b20-12-.

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-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide?

2-[2-bromo-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 614.91 g/mol, XLogP of 5.35, 8 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-ethoxyphenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126264230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).