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

C13H13ClN2O3S — CID 141463329

IUPACethyl 2-[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(CSc2ccc(Cl)cc2)o1
InChIInChI=1S/C13H13ClN2O3S/c1-2-18-13(17)7-11-15-16-12(19-11)8-20-10-5-3-9(14)4-6-10/h3-6H,2,7-8H2,1H3
InChIKeyBGQUPXSNHIGPNR-UHFFFAOYSA-N
MW312.78 g/mol
LogP3.12
Rot. Bonds6

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

ethyl 2-[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate (PubChem CID 141463329) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is ethyl 2-[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate
PubChem CID141463329
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Nameethyl 2-[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate
SMILESCCOC(=O)Cc1nnc(CSc2ccc(Cl)cc2)o1
InChIInChI=1S/C13H13ClN2O3S/c1-2-18-13(17)7-11-15-16-12(19-11)8-20-10-5-3-9(14)4-6-10/h3-6H,2,7-8H2,1H3
InChIKeyBGQUPXSNHIGPNR-UHFFFAOYSA-N
XLogP3.12
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate with MolForge

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Related Compounds

Ethyl 2-[5-[(4-fluorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate
CID 141463335
Ethyl 2-[5-[(4-chlorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate
CID 141463334
2-[(4-Chlorophenyl)sulfanylmethyl]-5-ethylsulfanyl-1,3,4-oxadiazole
CID 141463336
2-[(4-Chlorophenyl)sulfanylmethyl]-5-methylsulfanyl-1,3,4-oxadiazole
CID 141463345
O-ethyl 2-[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]ethanethioate
CID 141523535
2-[[5-[(4-Chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 28693146
2-[1-(3-Chlorophenyl)sulfanylethyl]-5-methyl-1,3,4-oxadiazole
CID 53612503
2-[(4-Chlorophenyl)sulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 78762130
2-[(1R)-1-(3-chlorophenyl)sulfanylethyl]-5-methyl-1,3,4-oxadiazole
CID 95336093
2-[(1S)-1-(3-chlorophenyl)sulfanylethyl]-5-methyl-1,3,4-oxadiazole
CID 95336094
2-(5-Methyl-1,3,4-oxadiazol-2-yl)ethyl 3-phenylsulfanylpropanoate
CID 126834028
2-[(4-Chlorophenyl)sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole
CID 133775686

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate (CID 141463329) is ethyl 2-[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate is CCOC(=O)Cc1nnc(CSc2ccc(Cl)cc2)o1.
What is the InChIKey of ethyl 2-[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate?
The InChIKey is BGQUPXSNHIGPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-2-18-13(17)7-11-15-16-12(19-11)8-20-10-5-3-9(14)4-6-10/h3-6H,2,7-8H2,1H3.
What are the key properties of ethyl 2-[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate?
ethyl 2-[5-[(4-chlorophenyl)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate has a molecular weight of 312.78 g/mol, XLogP of 3.12, 6 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)sulfanylmethyl]-1,3,4-oxadiazol-2-yl]acetate is sourced from PubChem (CID 141463329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).