2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid

C12H11ClN2O3S — CID 43245176

IUPAC2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
SMILESCC(SCc1noc(-c2ccccc2Cl)n1)C(=O)O
InChIInChI=1S/C12H11ClN2O3S/c1-7(12(16)17)19-6-10-14-11(18-15-10)8-4-2-3-5-9(8)13/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyYCGKKDZCJVJYQQ-UHFFFAOYSA-N
MW298.75 g/mol
LogP3.10
Rot. Bonds5

About 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid

2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid (PubChem CID 43245176) has the molecular formula C12H11ClN2O3S and a molecular weight of 298.75 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
PubChem CID43245176
Molecular FormulaC12H11ClN2O3S
Molecular Weight298.75 g/mol
Exact Mass298.02
IUPAC Name2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
SMILESCC(SCc1noc(-c2ccccc2Cl)n1)C(=O)O
InChIInChI=1S/C12H11ClN2O3S/c1-7(12(16)17)19-6-10-14-11(18-15-10)8-4-2-3-5-9(8)13/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeyYCGKKDZCJVJYQQ-UHFFFAOYSA-N
XLogP3.10
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
CID 43352454
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(2-thiophen-2-ylethyl)propanamide
CID 87033792
2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid
CID 43237495
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 43248934
2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 65137805
5-(2-chlorophenyl)-3-propyl-1,2,4-oxadiazole
CID 869984
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 60541127
5-(2-chlorophenyl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 24661609
5-(2-chlorophenyl)-3-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 24661714
3-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]butanoic acid
CID 66138702
3-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl-ethylamino]propanoic acid
CID 61011299
2-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 12551367

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid?
The IUPAC name of 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid (CID 43245176) is 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid is CC(SCc1noc(-c2ccccc2Cl)n1)C(=O)O.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid?
The InChIKey is YCGKKDZCJVJYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3S/c1-7(12(16)17)19-6-10-14-11(18-15-10)8-4-2-3-5-9(8)13/h2-5,7H,6H2,1H3,(H,16,17).
What are the key properties of 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid?
2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid has a molecular weight of 298.75 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 43245176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).