2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone

C17H12ClFN2O4S — CID 3148103

IUPAC2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone
SMILESO=C(CSc1nnc(COc2ccc(Cl)cc2)o1)c1cc(F)ccc1O
InChIInChI=1S/C17H12ClFN2O4S/c18-10-1-4-12(5-2-10)24-8-16-20-21-17(25-16)26-9-15(23)13-7-11(19)3-6-14(13)22/h1-7,22H,8-9H2
InChIKeyJBJNKVQWTRSFOH-UHFFFAOYSA-N
MW394.81 g/mol
LogP4.12
Rot. Bonds7

About 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone

2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone (PubChem CID 3148103) has the molecular formula C17H12ClFN2O4S and a molecular weight of 394.81 g/mol. Its IUPAC name is 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone
PubChem CID3148103
Molecular FormulaC17H12ClFN2O4S
Molecular Weight394.81 g/mol
Exact Mass394.02
IUPAC Name2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone
SMILESO=C(CSc1nnc(COc2ccc(Cl)cc2)o1)c1cc(F)ccc1O
InChIInChI=1S/C17H12ClFN2O4S/c18-10-1-4-12(5-2-10)24-8-16-20-21-17(25-16)26-9-15(23)13-7-11(19)3-6-14(13)22/h1-7,22H,8-9H2
InChIKeyJBJNKVQWTRSFOH-UHFFFAOYSA-N
XLogP4.12
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone?
The IUPAC name of 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone (CID 3148103) is 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone?
The canonical SMILES for 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone is O=C(CSc1nnc(COc2ccc(Cl)cc2)o1)c1cc(F)ccc1O.
What is the InChIKey of 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone?
The InChIKey is JBJNKVQWTRSFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O4S/c18-10-1-4-12(5-2-10)24-8-16-20-21-17(25-16)26-9-15(23)13-7-11(19)3-6-14(13)22/h1-7,22H,8-9H2.
What are the key properties of 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone?
2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone has a molecular weight of 394.81 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(5-fluoro-2-hydroxyphenyl)ethanone is sourced from PubChem (CID 3148103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).