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

C28H24ClN3O5S — CID 126259144

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

N-(3-chloro-4-methylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide (PubChem CID 126259144) has the molecular formula C28H24ClN3O5S and a molecular weight of 550.04 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide
• PubChem CID: 126259144
• Molecular Formula: C28H24ClN3O5S
• Molecular Weight: 550.04 g/mol
• Exact Mass: 549.11
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide
• SMILES: CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C28H24ClN3O5S/c1-3-36-24-14-18(10-12-23(24)37-16-25(33)30-19-11-9-17(2)22(29)15-19)13-21-26(34)31-28(38)32(27(21)35)20-7-5-4-6-8-20/h4-15H,3,16H2,1-2H3,(H,30,33)(H,31,34,38)/b21-13-
• InChIKey: AEJHUBYVGRDLSX-BKUYFWCQSA-N
• XLogP: 4.90
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.04
LogP ≤ 5	4.90
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 N-(3-chloro-4-methylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide (CID 126259144) is N-(3-chloro-4-methylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide.

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

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide is CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1.

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

The InChIKey is AEJHUBYVGRDLSX-BKUYFWCQSA-N. The full InChI is InChI=1S/C28H24ClN3O5S/c1-3-36-24-14-18(10-12-23(24)37-16-25(33)30-19-11-9-17(2)22(29)15-19)13-21-26(34)31-28(38)32(27(21)35)20-7-5-4-6-8-20/h4-15H,3,16H2,1-2H3,(H,30,33)(H,31,34,38)/b21-13-.

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

N-(3-chloro-4-methylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide has a molecular weight of 550.04 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxyphenoxy]acetamide is sourced from PubChem (CID 126259144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).