[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate

C19H18N2O4S — CID 55444884

IUPAC[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate
SMILESCCS(=O)c1ccccc1C(=O)OCc1nc(-c2ccccc2C)no1
InChIInChI=1S/C19H18N2O4S/c1-3-26(23)16-11-7-6-10-15(16)19(22)24-12-17-20-18(21-25-17)14-9-5-4-8-13(14)2/h4-11H,3,12H2,1-2H3
InChIKeyPUOVLCMJVGSLSX-UHFFFAOYSA-N
MW370.43 g/mol
LogP3.53
Rot. Bonds6

About [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate

[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate (PubChem CID 55444884) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate.

Molecular Properties

Compound Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate
PubChem CID55444884
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate
SMILESCCS(=O)c1ccccc1C(=O)OCc1nc(-c2ccccc2C)no1
InChIInChI=1S/C19H18N2O4S/c1-3-26(23)16-11-7-6-10-15(16)19(22)24-12-17-20-18(21-25-17)14-9-5-4-8-13(14)2/h4-11H,3,12H2,1-2H3
InChIKeyPUOVLCMJVGSLSX-UHFFFAOYSA-N
XLogP3.53
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate
CID 55561765
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478389
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-3-nitrobenzoate
CID 8709834
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-bromo-2-hydroxybenzoate
CID 8022063
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indole-3-carboxylate
CID 8607712
(3-methyl-1,2-oxazol-5-yl)methyl 2-ethylsulfinylbenzoate
CID 75524884
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-pyrrole-2-carboxylate
CID 8550082
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(dimethylamino)benzoate
CID 8533566
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55405439
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethylquinoline-3-carboxylate
CID 8825387
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate
CID 8512172
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2,6-dichlorophenyl)acetate
CID 8013406

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate?
The IUPAC name of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate (CID 55444884) is [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate.
What is the SMILES notation for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate?
The canonical SMILES for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate is CCS(=O)c1ccccc1C(=O)OCc1nc(-c2ccccc2C)no1.
What is the InChIKey of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate?
The InChIKey is PUOVLCMJVGSLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c1-3-26(23)16-11-7-6-10-15(16)19(22)24-12-17-20-18(21-25-17)14-9-5-4-8-13(14)2/h4-11H,3,12H2,1-2H3.
What are the key properties of [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate?
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate has a molecular weight of 370.43 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate is sourced from PubChem (CID 55444884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).