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

C17H13ClN2O3S — CID 8891104

IUPAC[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C17H13ClN2O3S/c1-24-14-5-3-2-4-13(14)17(21)22-10-15-19-20-16(23-15)11-6-8-12(18)9-7-11/h2-9H,10H2,1H3
InChIKeyFKAQNXBKLKAARA-UHFFFAOYSA-N
MW360.82 g/mol
LogP4.47
Rot. Bonds5

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

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylbenzoate (PubChem CID 8891104) has the molecular formula C17H13ClN2O3S and a molecular weight of 360.82 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylbenzoate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylbenzoate
PubChem CID8891104
Molecular FormulaC17H13ClN2O3S
Molecular Weight360.82 g/mol
Exact Mass360.03
IUPAC Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylbenzoate
SMILESCSc1ccccc1C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C17H13ClN2O3S/c1-24-14-5-3-2-4-13(14)17(21)22-10-15-19-20-16(23-15)11-6-8-12(18)9-7-11/h2-9H,10H2,1H3
InChIKeyFKAQNXBKLKAARA-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

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate
CID 7968212
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 16510820
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-methylbenzoyl)benzoate
CID 2109285
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-chlorobenzoyl)amino]benzoate
CID 30221026
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3,3-diphenylpropanoate
CID 16528018
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(furan-2-ylmethylamino)benzoate
CID 16592309
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate
CID 55496878
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methoxybenzoate
CID 7861717
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46604862
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-[(4-methoxyphenyl)sulfonylamino]benzoate
CID 16619794
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926274
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55484970

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylbenzoate?
The IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylbenzoate (CID 8891104) is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylbenzoate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylbenzoate?
The canonical SMILES for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylbenzoate is CSc1ccccc1C(=O)OCc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylbenzoate?
The InChIKey is FKAQNXBKLKAARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3S/c1-24-14-5-3-2-4-13(14)17(21)22-10-15-19-20-16(23-15)11-6-8-12(18)9-7-11/h2-9H,10H2,1H3.
What are the key properties of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylbenzoate?
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-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 [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylbenzoate is sourced from PubChem (CID 8891104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).