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

C18H14Cl2N2O3S — CID 9139620

IUPAC[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate
SMILESO=C(CCSc1ccc(Cl)cc1)OCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C18H14Cl2N2O3S/c19-13-3-1-12(2-4-13)18-22-21-16(25-18)11-24-17(23)9-10-26-15-7-5-14(20)6-8-15/h1-8H,9-11H2
InChIKeyMIHQLXNDDWFWTG-UHFFFAOYSA-N
MW409.29 g/mol
LogP5.27
Rot. Bonds7

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

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate (PubChem CID 9139620) has the molecular formula C18H14Cl2N2O3S and a molecular weight of 409.29 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate
PubChem CID9139620
Molecular FormulaC18H14Cl2N2O3S
Molecular Weight409.29 g/mol
Exact Mass408.01
IUPAC Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate
SMILESO=C(CCSc1ccc(Cl)cc1)OCc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C18H14Cl2N2O3S/c19-13-3-1-12(2-4-13)18-22-21-16(25-18)11-24-17(23)9-10-26-15-7-5-14(20)6-8-15/h1-8H,9-11H2
InChIKeyMIHQLXNDDWFWTG-UHFFFAOYSA-N
XLogP5.27
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.29
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-phenylsulfanylpropanoate
CID 78760954
[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 3-[(4-chlorobenzoyl)amino]propanoate
CID 30518885
2-(4-chlorophenyl)-5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazole
CID 2080446
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951211
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(2-methylphenoxy)acetate
CID 8704769
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 5-bromofuran-2-carboxylate
CID 8014044
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 8578381
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(3,4-dimethylphenoxy)acetate
CID 8922243
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55553287
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methoxybenzoate
CID 7861717
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylbenzoate
CID 8891104

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate?
The IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate (CID 9139620) is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate?
The canonical SMILES for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate is O=C(CCSc1ccc(Cl)cc1)OCc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate?
The InChIKey is MIHQLXNDDWFWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O3S/c19-13-3-1-12(2-4-13)18-22-21-16(25-18)11-24-17(23)9-10-26-15-7-5-14(20)6-8-15/h1-8H,9-11H2.
What are the key properties of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate?
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-chlorophenyl)sulfanylpropanoate has a molecular weight of 409.29 g/mol, XLogP of 5.27, 7 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 3-(4-chlorophenyl)sulfanylpropanoate is sourced from PubChem (CID 9139620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).