(4-acetylphenyl) 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate

C19H16N2O4S — CID 18155009

IUPAC(4-acetylphenyl) 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
SMILESCC(=O)c1ccc(OC(=O)c2ccccc2SCc2nc(C)no2)cc1
InChIInChI=1S/C19H16N2O4S/c1-12(22)14-7-9-15(10-8-14)24-19(23)16-5-3-4-6-17(16)26-11-18-20-13(2)21-25-18/h3-10H,11H2,1-2H3
InChIKeyWZYRREOVNLGCGE-UHFFFAOYSA-N
MW368.41 g/mol
LogP4.09
Rot. Bonds6

About (4-acetylphenyl) 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate

(4-acetylphenyl) 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate (PubChem CID 18155009) has the molecular formula C19H16N2O4S and a molecular weight of 368.41 g/mol. Its IUPAC name is (4-acetylphenyl) 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name(4-acetylphenyl) 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
PubChem CID18155009
Molecular FormulaC19H16N2O4S
Molecular Weight368.41 g/mol
Exact Mass368.08
IUPAC Name(4-acetylphenyl) 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
SMILESCC(=O)c1ccc(OC(=O)c2ccccc2SCc2nc(C)no2)cc1
InChIInChI=1S/C19H16N2O4S/c1-12(22)14-7-9-15(10-8-14)24-19(23)16-5-3-4-6-17(16)26-11-18-20-13(2)21-25-18/h3-10H,11H2,1-2H3
InChIKeyWZYRREOVNLGCGE-UHFFFAOYSA-N
XLogP4.09
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenoxy)ethyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 30604540
[2-(3,4-difluorophenyl)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 46530154
(4-methylsulfanylphenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 46530236
N-(4-ethoxyphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide
CID 18154994
[2-(tert-butylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 18155183
(3-cyanophenyl)methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 33226134
methyl 3-methyl-4-[[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoyl]amino]benzoate
CID 30698820
[2-(2-methylanilino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 18155168
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 18155209
N-[3-(methylamino)propyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzamide;hydrochloride
CID 119431497
[3-(trifluoromethyl)phenyl]methyl 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 30392165
[2-(cyclopentylamino)-2-oxoethyl] 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate
CID 18155172

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?
The IUPAC name of (4-acetylphenyl) 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate (CID 18155009) is (4-acetylphenyl) 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate.
What is the SMILES notation for (4-acetylphenyl) 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?
The canonical SMILES for (4-acetylphenyl) 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate is CC(=O)c1ccc(OC(=O)c2ccccc2SCc2nc(C)no2)cc1.
What is the InChIKey of (4-acetylphenyl) 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?
The InChIKey is WZYRREOVNLGCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S/c1-12(22)14-7-9-15(10-8-14)24-19(23)16-5-3-4-6-17(16)26-11-18-20-13(2)21-25-18/h3-10H,11H2,1-2H3.
What are the key properties of (4-acetylphenyl) 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate?
(4-acetylphenyl) 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate has a molecular weight of 368.41 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 18155009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).