[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]azanium

C19H28N3O6S+ — CID 9281305

About [(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]azanium

[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]azanium (PubChem CID 9281305) has the molecular formula C19H28N3O6S+ and a molecular weight of 426.52 g/mol. Its IUPAC name is [(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]azanium.

Molecular Properties

• Compound Name: [(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]azanium
• PubChem CID: 9281305
• Molecular Formula: C19H28N3O6S+
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.17
• IUPAC Name: [(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]azanium
• SMILES: COCC[NH+](CN1C(=O)N[C@@](C)(c2cccc(OC)c2)C1=O)[C@@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H27N3O6S/c1-19(14-5-4-6-16(11-14)28-3)17(23)22(18(24)20-19)13-21(8-9-27-2)15-7-10-29(25,26)12-15/h4-6,11,15H,7-10,12-13H2,1-3H3,(H,20,24)/p+1/t15-,19+/m1/s1
• InChIKey: CEQBODUFMAALPA-BEFAXECRSA-O
• XLogP: -0.86
• TPSA: 106.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]azanium?

The IUPAC name of [(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]azanium (CID 9281305) is [(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]azanium.

What is the SMILES notation for [(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]azanium?

The canonical SMILES for [(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]azanium is COCC[NH+](CN1C(=O)N[C@@](C)(c2cccc(OC)c2)C1=O)[C@@H]1CCS(=O)(=O)C1.

What is the InChIKey of [(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]azanium?

The InChIKey is CEQBODUFMAALPA-BEFAXECRSA-O. The full InChI is InChI=1S/C19H27N3O6S/c1-19(14-5-4-6-16(11-14)28-3)17(23)22(18(24)20-19)13-21(8-9-27-2)15-7-10-29(25,26)12-15/h4-6,11,15H,7-10,12-13H2,1-3H3,(H,20,24)/p+1/t15-,19+/m1/s1.

What are the key properties of [(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]azanium?

[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]azanium has a molecular weight of 426.52 g/mol, XLogP of -0.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)-[[(4S)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]azanium is sourced from PubChem (CID 9281305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).