(1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate

C23H23N2O7S3- — CID 143197263

About (1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate

(1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate (PubChem CID 143197263) has the molecular formula C23H23N2O7S3- and a molecular weight of 535.65 g/mol. Its IUPAC name is (1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate.

Molecular Properties

• Compound Name: (1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate
• PubChem CID: 143197263
• Molecular Formula: C23H23N2O7S3-
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.07
• IUPAC Name: (1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate
• SMILES: CC(=O)OCCSSCCO/C([O-])=N/S(=O)(=O)c1ccc(-c2noc(C)c2-c2ccccc2)cc1
• InChI: InChI=1S/C23H24N2O7S3/c1-16-21(18-6-4-3-5-7-18)22(24-32-16)19-8-10-20(11-9-19)35(28,29)25-23(27)31-13-15-34-33-14-12-30-17(2)26/h3-11H,12-15H2,1-2H3,(H,25,27)/p-1
• InChIKey: YTUVXEUVAVIMHK-UHFFFAOYSA-M
• XLogP: 3.68
• TPSA: 131.12 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate?

The IUPAC name of (1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate (CID 143197263) is (1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate.

What is the SMILES notation for (1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate?

The canonical SMILES for (1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate is CC(=O)OCCSSCCO/C([O-])=N/S(=O)(=O)c1ccc(-c2noc(C)c2-c2ccccc2)cc1.

What is the InChIKey of (1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate?

The InChIKey is YTUVXEUVAVIMHK-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24N2O7S3/c1-16-21(18-6-4-3-5-7-18)22(24-32-16)19-8-10-20(11-9-19)35(28,29)25-23(27)31-13-15-34-33-14-12-30-17(2)26/h3-11H,12-15H2,1-2H3,(H,25,27)/p-1.

What are the key properties of (1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate?

(1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate has a molecular weight of 535.65 g/mol, XLogP of 3.68, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate is sourced from PubChem (CID 143197263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).