N-(2,4-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide

C28H24IN3O5S — CID 126272033

About N-(2,4-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide

N-(2,4-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide (PubChem CID 126272033) has the molecular formula C28H24IN3O5S and a molecular weight of 641.49 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide
• PubChem CID: 126272033
• Molecular Formula: C28H24IN3O5S
• Molecular Weight: 641.49 g/mol
• Exact Mass: 641.05
• IUPAC Name: N-(2,4-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide
• SMILES: COc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1C
• InChI: InChI=1S/C28H24IN3O5S/c1-16-9-10-22(17(2)11-16)30-24(33)15-37-25-21(29)13-18(14-23(25)36-3)12-20-26(34)31-28(38)32(27(20)35)19-7-5-4-6-8-19/h4-14H,15H2,1-3H3,(H,30,33)(H,31,34,38)/b20-12-
• InChIKey: WINILRKMMQWAJN-NDENLUEZSA-N
• XLogP: 4.77
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.49
LogP ≤ 5	4.77
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': '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-(2,4-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide?

The IUPAC name of N-(2,4-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide (CID 126272033) is N-(2,4-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide.

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

The canonical SMILES for N-(2,4-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide is COc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1C.

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

The InChIKey is WINILRKMMQWAJN-NDENLUEZSA-N. The full InChI is InChI=1S/C28H24IN3O5S/c1-16-9-10-22(17(2)11-16)30-24(33)15-37-25-21(29)13-18(14-23(25)36-3)12-20-26(34)31-28(38)32(27(20)35)19-7-5-4-6-8-19/h4-14H,15H2,1-3H3,(H,30,33)(H,31,34,38)/b20-12-.

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

N-(2,4-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide has a molecular weight of 641.49 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-2-[4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetamide is sourced from PubChem (CID 126272033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).