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

C27H22ClN3O4S — CID 126380639

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

2-[3-[(E)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 126380639) has the molecular formula C27H22ClN3O4S and a molecular weight of 520.01 g/mol. Its IUPAC name is 2-[3-[(E)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(E)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 126380639
• Molecular Formula: C27H22ClN3O4S
• Molecular Weight: 520.01 g/mol
• Exact Mass: 519.10
• IUPAC Name: 2-[3-[(E)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2cccc(/C=C3\C(=O)NC(=S)N(c4cccc(Cl)c4)C3=O)c2)cc1C
• InChI: InChI=1S/C27H22ClN3O4S/c1-16-9-10-20(11-17(16)2)29-24(32)15-35-22-8-3-5-18(12-22)13-23-25(33)30-27(36)31(26(23)34)21-7-4-6-19(28)14-21/h3-14H,15H2,1-2H3,(H,29,32)(H,30,33,36)/b23-13+
• InChIKey: SUAGHLKNLQNVHI-YDZHTSKRSA-N
• XLogP: 4.81
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.01
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
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-[3-[(E)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[3-[(E)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide (CID 126380639) is 2-[3-[(E)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide.

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

The canonical SMILES for 2-[3-[(E)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)COc2cccc(/C=C3\C(=O)NC(=S)N(c4cccc(Cl)c4)C3=O)c2)cc1C.

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

The InChIKey is SUAGHLKNLQNVHI-YDZHTSKRSA-N. The full InChI is InChI=1S/C27H22ClN3O4S/c1-16-9-10-20(11-17(16)2)29-24(32)15-35-22-8-3-5-18(12-22)13-23-25(33)30-27(36)31(26(23)34)21-7-4-6-19(28)14-21/h3-14H,15H2,1-2H3,(H,29,32)(H,30,33,36)/b23-13+.

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

2-[3-[(E)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 520.01 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-[1-(3-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126380639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).