2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide

C21H17Cl2N3O4S — CID 126279089

About 2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide

2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 126279089) has the molecular formula C21H17Cl2N3O4S and a molecular weight of 478.36 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 126279089
• Molecular Formula: C21H17Cl2N3O4S
• Molecular Weight: 478.36 g/mol
• Exact Mass: 477.03
• IUPAC Name: 2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2c(Cl)cc(C=C3C(=O)NC(=S)NC3=O)cc2Cl)cc1C
• InChI: InChI=1S/C21H17Cl2N3O4S/c1-10-3-4-13(5-11(10)2)24-17(27)9-30-18-15(22)7-12(8-16(18)23)6-14-19(28)25-21(31)26-20(14)29/h3-8H,9H2,1-2H3,(H,24,27)(H2,25,26,28,29,31)
• InChIKey: UJQQEDOSRSMKDQ-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.36
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
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-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide (CID 126279089) is 2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)COc2c(Cl)cc(C=C3C(=O)NC(=S)NC3=O)cc2Cl)cc1C.

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

The InChIKey is UJQQEDOSRSMKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O4S/c1-10-3-4-13(5-11(10)2)24-17(27)9-30-18-15(22)7-12(8-16(18)23)6-14-19(28)25-21(31)26-20(14)29/h3-8H,9H2,1-2H3,(H,24,27)(H2,25,26,28,29,31).

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

2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 478.36 g/mol, XLogP of 3.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dichloro-4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126279089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).