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

C22H19ClIN3O5S — CID 126272692

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

N-(3-chloro-4-methylphenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetamide (PubChem CID 126272692) has the molecular formula C22H19ClIN3O5S and a molecular weight of 599.83 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methylphenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetamide
• PubChem CID: 126272692
• Molecular Formula: C22H19ClIN3O5S
• Molecular Weight: 599.83 g/mol
• Exact Mass: 598.98
• IUPAC Name: N-(3-chloro-4-methylphenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetamide
• SMILES: CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C22H19ClIN3O5S/c1-3-31-17-8-12(6-14-20(29)26-22(33)27-21(14)30)7-16(24)19(17)32-10-18(28)25-13-5-4-11(2)15(23)9-13/h4-9H,3,10H2,1-2H3,(H,25,28)(H2,26,27,29,30,33)
• InChIKey: ZJWUJXVWMKLOLX-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.83
LogP ≤ 5	3.58
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': 'iodine', '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-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetamide?

The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetamide (CID 126272692) is N-(3-chloro-4-methylphenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetamide.

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

The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetamide is CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1.

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

The InChIKey is ZJWUJXVWMKLOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClIN3O5S/c1-3-31-17-8-12(6-14-20(29)26-22(33)27-21(14)30)7-16(24)19(17)32-10-18(28)25-13-5-4-11(2)15(23)9-13/h4-9H,3,10H2,1-2H3,(H,25,28)(H2,26,27,29,30,33).

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

N-(3-chloro-4-methylphenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetamide has a molecular weight of 599.83 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methylphenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]acetamide is sourced from PubChem (CID 126272692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).