3-[(2-fluoroanilino)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione

C16H14FN3O2S — CID 578971

IUPAC3-[(2-fluoroanilino)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESCOc1ccccc1-c1nn(CNc2ccccc2F)c(=S)o1
InChIInChI=1S/C16H14FN3O2S/c1-21-14-9-5-2-6-11(14)15-19-20(16(23)22-15)10-18-13-8-4-3-7-12(13)17/h2-9,18H,10H2,1H3
InChIKeyZHOOQAKXUITRIG-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.09
Rot. Bonds5

About 3-[(2-fluoroanilino)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione

3-[(2-fluoroanilino)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 578971) has the molecular formula C16H14FN3O2S and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[(2-fluoroanilino)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[(2-fluoroanilino)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione
PubChem CID578971
Molecular FormulaC16H14FN3O2S
Molecular Weight331.37 g/mol
Exact Mass331.08
IUPAC Name3-[(2-fluoroanilino)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESCOc1ccccc1-c1nn(CNc2ccccc2F)c(=S)o1
InChIInChI=1S/C16H14FN3O2S/c1-21-14-9-5-2-6-11(14)15-19-20(16(23)22-15)10-18-13-8-4-3-7-12(13)17/h2-9,18H,10H2,1H3
InChIKeyZHOOQAKXUITRIG-UHFFFAOYSA-N
XLogP4.09
TPSA52.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoroanilino)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[(2-fluoroanilino)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione (CID 578971) is 3-[(2-fluoroanilino)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[(2-fluoroanilino)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[(2-fluoroanilino)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione is COc1ccccc1-c1nn(CNc2ccccc2F)c(=S)o1.
What is the InChIKey of 3-[(2-fluoroanilino)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is ZHOOQAKXUITRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2S/c1-21-14-9-5-2-6-11(14)15-19-20(16(23)22-15)10-18-13-8-4-3-7-12(13)17/h2-9,18H,10H2,1H3.
What are the key properties of 3-[(2-fluoroanilino)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione?
3-[(2-fluoroanilino)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 331.37 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoroanilino)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 578971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).