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

C19H18N2O5S — CID 22087407

IUPAC[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl] (1E)-N-sulfanylperoxymethanimidate
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(O/C=N/OOS)cc1
InChIInChI=1S/C19H18N2O5S/c1-14-18(21-19(24-14)15-5-3-2-4-6-15)11-12-22-16-7-9-17(10-8-16)23-13-20-25-26-27/h2-10,13,27H,11-12H2,1H3/b20-13+
InChIKeyWQTSPDWXJCNJPO-DEDYPNTBSA-N
MW386.43 g/mol
LogP4.39
Rot. Bonds9

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

[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl] (1E)-N-sulfanylperoxymethanimidate (PubChem CID 22087407) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is [4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl] (1E)-N-sulfanylperoxymethanimidate.

Molecular Properties

Compound Name[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl] (1E)-N-sulfanylperoxymethanimidate
PubChem CID22087407
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl] (1E)-N-sulfanylperoxymethanimidate
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(O/C=N/OOS)cc1
InChIInChI=1S/C19H18N2O5S/c1-14-18(21-19(24-14)15-5-3-2-4-6-15)11-12-22-16-7-9-17(10-8-16)23-13-20-25-26-27/h2-10,13,27H,11-12H2,1H3/b20-13+
InChIKeyWQTSPDWXJCNJPO-DEDYPNTBSA-N
XLogP4.39
TPSA75.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(chloromethyl)phenoxy]ethyl]-5-methyl-2-phenyl-1,3-oxazole
CID 11809594
methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate
CID 54227540
5-methyl-4-[2-[4-(4-methyl-2,5-dihydro-1H-pyrrol-3-yl)phenoxy]ethyl]-2-phenyl-1,3-oxazole
CID 58977394
N-[1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]propan-2-amine
CID 20723597
3,4-difluoro-N-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]aniline
CID 141081062
2-[carboxymethyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid
CID 11189438
(Z)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-methylsulfanylprop-2-enoic acid
CID 15230617
2,2-dimethyl-5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylidene]-1,3-dioxane-4,6-dione
CID 59948194
N-[[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-phenylmethanamine
CID 59964502
3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid
CID 10862268
5-methyl-2-phenyl-4-[2-[4-(2-propylsulfanylprop-1-enyl)phenoxy]ethyl]-1,3-oxazole
CID 57278684
5-methyl-4-[2-[4-(5-methylpyrrolidin-2-yl)phenoxy]ethyl]-2-phenyl-1,3-oxazole
CID 21051422

Frequently Asked Questions

What is the IUPAC name of [4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl] (1E)-N-sulfanylperoxymethanimidate?
The IUPAC name of [4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl] (1E)-N-sulfanylperoxymethanimidate (CID 22087407) is [4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl] (1E)-N-sulfanylperoxymethanimidate.
What is the SMILES notation for [4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl] (1E)-N-sulfanylperoxymethanimidate?
The canonical SMILES for [4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl] (1E)-N-sulfanylperoxymethanimidate is Cc1oc(-c2ccccc2)nc1CCOc1ccc(O/C=N/OOS)cc1.
What is the InChIKey of [4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl] (1E)-N-sulfanylperoxymethanimidate?
The InChIKey is WQTSPDWXJCNJPO-DEDYPNTBSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-14-18(21-19(24-14)15-5-3-2-4-6-15)11-12-22-16-7-9-17(10-8-16)23-13-20-25-26-27/h2-10,13,27H,11-12H2,1H3/b20-13+.
What are the key properties of [4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl] (1E)-N-sulfanylperoxymethanimidate?
[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl] (1E)-N-sulfanylperoxymethanimidate has a molecular weight of 386.43 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl] (1E)-N-sulfanylperoxymethanimidate is sourced from PubChem (CID 22087407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).