1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-[(3-chlorophenyl)methylsulfanyl]acetate

C20H19ClN2O4S — CID 43032940

IUPAC1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
SMILESCOc1ccc(-c2nnc(C(C)OC(=O)CSCc3cccc(Cl)c3)o2)cc1
InChIInChI=1S/C20H19ClN2O4S/c1-13(26-18(24)12-28-11-14-4-3-5-16(21)10-14)19-22-23-20(27-19)15-6-8-17(25-2)9-7-15/h3-10,13H,11-12H2,1-2H3
InChIKeyWMORYXUUNOYUAM-UHFFFAOYSA-N
MW418.90 g/mol
LogP4.94
Rot. Bonds8

About 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-[(3-chlorophenyl)methylsulfanyl]acetate

1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-[(3-chlorophenyl)methylsulfanyl]acetate (PubChem CID 43032940) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-[(3-chlorophenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
PubChem CID43032940
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Name1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-[(3-chlorophenyl)methylsulfanyl]acetate
SMILESCOc1ccc(-c2nnc(C(C)OC(=O)CSCc3cccc(Cl)c3)o2)cc1
InChIInChI=1S/C20H19ClN2O4S/c1-13(26-18(24)12-28-11-14-4-3-5-16(21)10-14)19-22-23-20(27-19)15-6-8-17(25-2)9-7-15/h3-10,13H,11-12H2,1-2H3
InChIKeyWMORYXUUNOYUAM-UHFFFAOYSA-N
XLogP4.94
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-chlorophenoxy)acetate
CID 9229442
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9286153
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 8578381
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 9230887
2-[(3-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 7241917
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 9201074
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] naphthalene-1-carboxylate
CID 9290248
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616510
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-chloro-6-fluorobenzoate
CID 18201015
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 9405510
N-[(3-chlorophenyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7240897
[(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] acetate
CID 44605913

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-[(3-chlorophenyl)methylsulfanyl]acetate?
The IUPAC name of 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-[(3-chlorophenyl)methylsulfanyl]acetate (CID 43032940) is 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-[(3-chlorophenyl)methylsulfanyl]acetate.
What is the SMILES notation for 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-[(3-chlorophenyl)methylsulfanyl]acetate?
The canonical SMILES for 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-[(3-chlorophenyl)methylsulfanyl]acetate is COc1ccc(-c2nnc(C(C)OC(=O)CSCc3cccc(Cl)c3)o2)cc1.
What is the InChIKey of 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-[(3-chlorophenyl)methylsulfanyl]acetate?
The InChIKey is WMORYXUUNOYUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-13(26-18(24)12-28-11-14-4-3-5-16(21)10-14)19-22-23-20(27-19)15-6-8-17(25-2)9-7-15/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-[(3-chlorophenyl)methylsulfanyl]acetate?
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-[(3-chlorophenyl)methylsulfanyl]acetate has a molecular weight of 418.90 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-[(3-chlorophenyl)methylsulfanyl]acetate is sourced from PubChem (CID 43032940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).