[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanylbenzoate

C17H13ClN2O3S — CID 8913504

IUPAC[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCc2nc(-c3cccc(Cl)c3)no2)cc1
InChIInChI=1S/C17H13ClN2O3S/c1-24-14-7-5-11(6-8-14)17(21)22-10-15-19-16(20-23-15)12-3-2-4-13(18)9-12/h2-9H,10H2,1H3
InChIKeyHPIGVBKBVJKMPY-UHFFFAOYSA-N
MW360.82 g/mol
LogP4.47
Rot. Bonds5

About [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanylbenzoate

[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanylbenzoate (PubChem CID 8913504) has the molecular formula C17H13ClN2O3S and a molecular weight of 360.82 g/mol. Its IUPAC name is [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanylbenzoate
PubChem CID8913504
Molecular FormulaC17H13ClN2O3S
Molecular Weight360.82 g/mol
Exact Mass360.03
IUPAC Name[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCc2nc(-c3cccc(Cl)c3)no2)cc1
InChIInChI=1S/C17H13ClN2O3S/c1-24-14-7-5-11(6-8-14)17(21)22-10-15-19-16(20-23-15)12-3-2-4-13(18)9-12/h2-9H,10H2,1H3
InChIKeyHPIGVBKBVJKMPY-UHFFFAOYSA-N
XLogP4.47
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-hydroxybenzoate
CID 9412685
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-chloro-2-fluorobenzoate
CID 8664385
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-pyrazol-1-ylbenzoate
CID 8601611
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
CID 9014275
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-nitrobenzoate
CID 9417957
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-hydroxy-3-methoxybenzoate
CID 18199087
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 4-methylsulfanylbenzoate
CID 8508147
5-[[2-(3-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]oxymethyl]-3-(4-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 95922493
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 5-methyl-2-phenyltriazole-4-carboxylate
CID 8601770
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methoxybenzoate
CID 9011220
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate
CID 7864870

Frequently Asked Questions

What is the IUPAC name of [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanylbenzoate?
The IUPAC name of [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanylbenzoate (CID 8913504) is [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanylbenzoate.
What is the SMILES notation for [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanylbenzoate?
The canonical SMILES for [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanylbenzoate is CSc1ccc(C(=O)OCc2nc(-c3cccc(Cl)c3)no2)cc1.
What is the InChIKey of [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanylbenzoate?
The InChIKey is HPIGVBKBVJKMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3S/c1-24-14-7-5-11(6-8-14)17(21)22-10-15-19-16(20-23-15)12-3-2-4-13(18)9-12/h2-9H,10H2,1H3.
What are the key properties of [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanylbenzoate?
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanylbenzoate has a molecular weight of 360.82 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanylbenzoate is sourced from PubChem (CID 8913504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).