ethyl 2-(4-fluoro-N-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate

C21H20FN3O5S — CID 644711

IUPACethyl 2-(4-fluoro-N-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1nnc(-c2cccc(OC)c2)o1)c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O5S/c1-3-29-19(27)12-25(16-9-7-15(22)8-10-16)18(26)13-31-21-24-23-20(30-21)14-5-4-6-17(11-14)28-2/h4-11H,3,12-13H2,1-2H3
InChIKeyZWUDKHJUAKYIJY-UHFFFAOYSA-N
MW445.47 g/mol
LogP3.57
Rot. Bonds9

About ethyl 2-(4-fluoro-N-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate

ethyl 2-(4-fluoro-N-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate (PubChem CID 644711) has the molecular formula C21H20FN3O5S and a molecular weight of 445.47 g/mol. Its IUPAC name is ethyl 2-(4-fluoro-N-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate.

Molecular Properties

Compound Nameethyl 2-(4-fluoro-N-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate
PubChem CID644711
Molecular FormulaC21H20FN3O5S
Molecular Weight445.47 g/mol
Exact Mass445.11
IUPAC Nameethyl 2-(4-fluoro-N-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1nnc(-c2cccc(OC)c2)o1)c1ccc(F)cc1
InChIInChI=1S/C21H20FN3O5S/c1-3-29-19(27)12-25(16-9-7-15(22)8-10-16)18(26)13-31-21-24-23-20(30-21)14-5-4-6-17(11-14)28-2/h4-11H,3,12-13H2,1-2H3
InChIKeyZWUDKHJUAKYIJY-UHFFFAOYSA-N
XLogP3.57
TPSA94.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluoro-N-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate?
The IUPAC name of ethyl 2-(4-fluoro-N-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate (CID 644711) is ethyl 2-(4-fluoro-N-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate.
What is the SMILES notation for ethyl 2-(4-fluoro-N-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate?
The canonical SMILES for ethyl 2-(4-fluoro-N-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate is CCOC(=O)CN(C(=O)CSc1nnc(-c2cccc(OC)c2)o1)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(4-fluoro-N-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate?
The InChIKey is ZWUDKHJUAKYIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O5S/c1-3-29-19(27)12-25(16-9-7-15(22)8-10-16)18(26)13-31-21-24-23-20(30-21)14-5-4-6-17(11-14)28-2/h4-11H,3,12-13H2,1-2H3.
What are the key properties of ethyl 2-(4-fluoro-N-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate?
ethyl 2-(4-fluoro-N-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate has a molecular weight of 445.47 g/mol, XLogP of 3.57, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluoro-N-[2-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate is sourced from PubChem (CID 644711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).