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

C26H20ClN3O5S — CID 126384298

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

2-[2-chloro-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methoxyphenyl)acetamide (PubChem CID 126384298) has the molecular formula C26H20ClN3O5S and a molecular weight of 521.98 g/mol. Its IUPAC name is 2-[2-chloro-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 126384298
• Molecular Formula: C26H20ClN3O5S
• Molecular Weight: 521.98 g/mol
• Exact Mass: 521.08
• IUPAC Name: 2-[2-chloro-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)NC(=S)N(c4ccccc4)C3=O)cc2Cl)cc1
• InChI: InChI=1S/C26H20ClN3O5S/c1-34-19-10-8-17(9-11-19)28-23(31)15-35-22-12-7-16(14-21(22)27)13-20-24(32)29-26(36)30(25(20)33)18-5-3-2-4-6-18/h2-14H,15H2,1H3,(H,28,31)(H,29,32,36)/b20-13-
• InChIKey: ZQETWDUTRCWHCV-MOSHPQCFSA-N
• XLogP: 4.20
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.98
LogP ≤ 5	4.20
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 2-[2-chloro-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[2-chloro-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methoxyphenyl)acetamide (CID 126384298) is 2-[2-chloro-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[2-chloro-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)COc2ccc(/C=C3/C(=O)NC(=S)N(c4ccccc4)C3=O)cc2Cl)cc1.

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

The InChIKey is ZQETWDUTRCWHCV-MOSHPQCFSA-N. The full InChI is InChI=1S/C26H20ClN3O5S/c1-34-19-10-8-17(9-11-19)28-23(31)15-35-22-12-7-16(14-21(22)27)13-20-24(32)29-26(36)30(25(20)33)18-5-3-2-4-6-18/h2-14H,15H2,1H3,(H,28,31)(H,29,32,36)/b20-13-.

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

2-[2-chloro-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methoxyphenyl)acetamide has a molecular weight of 521.98 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(Z)-(4,6-dioxo-1-phenyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 126384298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).