3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate

C11H8ClN2O3S- — CID 7023539

IUPAC3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
SMILESO=C([O-])CCSc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C11H9ClN2O3S/c12-8-3-1-7(2-4-8)10-13-14-11(17-10)18-6-5-9(15)16/h1-4H,5-6H2,(H,15,16)/p-1
InChIKeyFWSXCSDLUGQLPQ-UHFFFAOYSA-M
MW283.72 g/mol
LogP1.62
Rot. Bonds5

About 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate

3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate (PubChem CID 7023539) has the molecular formula C11H8ClN2O3S- and a molecular weight of 283.72 g/mol. Its IUPAC name is 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Name3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
PubChem CID7023539
Molecular FormulaC11H8ClN2O3S-
Molecular Weight283.72 g/mol
Exact Mass282.99
IUPAC Name3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
SMILESO=C([O-])CCSc1nnc(-c2ccc(Cl)cc2)o1
InChIInChI=1S/C11H9ClN2O3S/c12-8-3-1-7(2-4-8)10-13-14-11(17-10)18-6-5-9(15)16/h1-4H,5-6H2,(H,15,16)/p-1
InChIKeyFWSXCSDLUGQLPQ-UHFFFAOYSA-M
XLogP1.62
TPSA79.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 6952022
2-(chloromethylsulfanyl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 54132706
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-amine
CID 39369238
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 861518
2-(4-chlorophenyl)-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 7940489
N-[(2R)-butan-2-yl]-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7940518
2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 18130345
2-(4-chlorophenyl)-5-[3-(4-nitrophenoxy)propylsulfanyl]-1,3,4-oxadiazole
CID 55882412
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 7907076
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1124859
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78856959
2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)ethanone
CID 7907080

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate (CID 7023539) is 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate is O=C([O-])CCSc1nnc(-c2ccc(Cl)cc2)o1.
What is the InChIKey of 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is FWSXCSDLUGQLPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9ClN2O3S/c12-8-3-1-7(2-4-8)10-13-14-11(17-10)18-6-5-9(15)16/h1-4H,5-6H2,(H,15,16)/p-1.
What are the key properties of 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 283.72 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 7023539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).