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

C13H13ClN2O3S — CID 81228990

IUPAC2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid
SMILESCC(C)(SCc1nnc(-c2ccccc2Cl)o1)C(=O)O
InChIInChI=1S/C13H13ClN2O3S/c1-13(2,12(17)18)20-7-10-15-16-11(19-10)8-5-3-4-6-9(8)14/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyRDOTXIDSJVOMBJ-UHFFFAOYSA-N
MW312.78 g/mol
LogP3.49
Rot. Bonds5

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

2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid (PubChem CID 81228990) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid
PubChem CID81228990
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid
SMILESCC(C)(SCc1nnc(-c2ccccc2Cl)o1)C(=O)O
InChIInChI=1S/C13H13ClN2O3S/c1-13(2,12(17)18)20-7-10-15-16-11(19-10)8-5-3-4-6-9(8)14/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyRDOTXIDSJVOMBJ-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid?
The IUPAC name of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid (CID 81228990) is 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid is CC(C)(SCc1nnc(-c2ccccc2Cl)o1)C(=O)O.
What is the InChIKey of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid?
The InChIKey is RDOTXIDSJVOMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c1-13(2,12(17)18)20-7-10-15-16-11(19-10)8-5-3-4-6-9(8)14/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid?
2-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid has a molecular weight of 312.78 g/mol, XLogP of 3.49, 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)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-2-methylpropanoic acid is sourced from PubChem (CID 81228990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).