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

C14H15ClN2O3S — CID 141463334

IUPACethyl 2-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(CSCc2ccc(Cl)cc2)o1
InChIInChI=1S/C14H15ClN2O3S/c1-2-19-14(18)7-12-16-17-13(20-12)9-21-8-10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3
InChIKeyOOEIBBDMWOVTPW-UHFFFAOYSA-N
MW326.81 g/mol
LogP3.26
Rot. Bonds7

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

ethyl 2-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate (PubChem CID 141463334) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.81 g/mol. Its IUPAC name is ethyl 2-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate
PubChem CID141463334
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.81 g/mol
Exact Mass326.05
IUPAC Nameethyl 2-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(CSCc2ccc(Cl)cc2)o1
InChIInChI=1S/C14H15ClN2O3S/c1-2-19-14(18)7-12-16-17-13(20-12)9-21-8-10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3
InChIKeyOOEIBBDMWOVTPW-UHFFFAOYSA-N
XLogP3.26
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-Chlorophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole
CID 8708204
2-[(4-Chlorobenzyl)sulfanyl]-5-ethyl-1,3,4-oxadiazole
CID 8708214
Ethyl 2-[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate
CID 141463329
Ethyl 2-[5-(benzylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]acetate
CID 141463340
2-[(4-Chlorophenyl)methylsulfanylmethyl]-5-ethylsulfanyl-1,3,4-oxadiazole
CID 141463344
2-[(4-Chlorophenyl)methylsulfanylmethyl]-5-methylsulfanyl-1,3,4-oxadiazole
CID 141463347
O-ethyl 2-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]ethanethioate
CID 141523534
2-[(4-Chlorophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole
CID 21215199
2-[(4-Chlorophenyl)methylsulfanyl]-5-propan-2-yl-1,3,4-oxadiazole
CID 28564113
2-[(4-Chlorophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
CID 47132214
2-(4-Chlorophenyl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)-1,3-thiazol-4-one
CID 71609953
2-Tert-butyl-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-oxadiazole
CID 75385917

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate (CID 141463334) is ethyl 2-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate is CCOC(=O)Cc1nnc(CSCc2ccc(Cl)cc2)o1.
What is the InChIKey of ethyl 2-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate?
The InChIKey is OOEIBBDMWOVTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c1-2-19-14(18)7-12-16-17-13(20-12)9-21-8-10-3-5-11(15)6-4-10/h3-6H,2,7-9H2,1H3.
What are the key properties of ethyl 2-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate?
ethyl 2-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate has a molecular weight of 326.81 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate is sourced from PubChem (CID 141463334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).