3-[[5-(2-chloro-3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid

C13H13ClN2O3S — CID 155554000

IUPAC3-[[5-(2-chloro-3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESCc1ccc(-c2nnc(SCCC(=O)O)o2)c(Cl)c1C
InChIInChI=1S/C13H13ClN2O3S/c1-7-3-4-9(11(14)8(7)2)12-15-16-13(19-12)20-6-5-10(17)18/h3-4H,5-6H2,1-2H3,(H,17,18)
InChIKeyQMXHLRYDSJUWBG-UHFFFAOYSA-N
MW312.78 g/mol
LogP3.57
Rot. Bonds5

About 3-[[5-(2-chloro-3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid

3-[[5-(2-chloro-3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 155554000) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 3-[[5-(2-chloro-3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-(2-chloro-3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID155554000
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name3-[[5-(2-chloro-3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESCc1ccc(-c2nnc(SCCC(=O)O)o2)c(Cl)c1C
InChIInChI=1S/C13H13ClN2O3S/c1-7-3-4-9(11(14)8(7)2)12-15-16-13(19-12)20-6-5-10(17)18/h3-4H,5-6H2,1-2H3,(H,17,18)
InChIKeyQMXHLRYDSJUWBG-UHFFFAOYSA-N
XLogP3.57
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-chloro-3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[5-(2-chloro-3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (CID 155554000) is 3-[[5-(2-chloro-3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-(2-chloro-3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-(2-chloro-3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is Cc1ccc(-c2nnc(SCCC(=O)O)o2)c(Cl)c1C.
What is the InChIKey of 3-[[5-(2-chloro-3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is QMXHLRYDSJUWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-7-3-4-9(11(14)8(7)2)12-15-16-13(19-12)20-6-5-10(17)18/h3-4H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 3-[[5-(2-chloro-3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
3-[[5-(2-chloro-3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 312.78 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-chloro-3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 155554000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).