ethyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C13H14FN3O3S — CID 652020

IUPACethyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNc2ccc(F)cc2)o1
InChIInChI=1S/C13H14FN3O3S/c1-2-19-12(18)8-21-13-17-16-11(20-13)7-15-10-5-3-9(14)4-6-10/h3-6,15H,2,7-8H2,1H3
InChIKeyYRUNMWKKCZPTSI-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.48
Rot. Bonds7

About ethyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 652020) has the molecular formula C13H14FN3O3S and a molecular weight of 311.34 g/mol. Its IUPAC name is ethyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID652020
Molecular FormulaC13H14FN3O3S
Molecular Weight311.34 g/mol
Exact Mass311.07
IUPAC Nameethyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(CNc2ccc(F)cc2)o1
InChIInChI=1S/C13H14FN3O3S/c1-2-19-12(18)8-21-13-17-16-11(20-13)7-15-10-5-3-9(14)4-6-10/h3-6,15H,2,7-8H2,1H3
InChIKeyYRUNMWKKCZPTSI-UHFFFAOYSA-N
XLogP2.48
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 652020) is ethyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(CNc2ccc(F)cc2)o1.
What is the InChIKey of ethyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is YRUNMWKKCZPTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3S/c1-2-19-12(18)8-21-13-17-16-11(20-13)7-15-10-5-3-9(14)4-6-10/h3-6,15H,2,7-8H2,1H3.
What are the key properties of ethyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 311.34 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(4-fluoroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 652020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).