2-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid

C13H14N2O3S — CID 64927364

IUPAC2-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid
SMILESCCc1nnc(CSc2ccc(CC(=O)O)cc2)o1
InChIInChI=1S/C13H14N2O3S/c1-2-11-14-15-12(18-11)8-19-10-5-3-9(4-6-10)7-13(16)17/h3-6H,2,7-8H2,1H3,(H,16,17)
InChIKeySFTOABYCBCNCSY-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.55
Rot. Bonds6

About 2-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid

2-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid (PubChem CID 64927364) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid
PubChem CID64927364
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name2-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid
SMILESCCc1nnc(CSc2ccc(CC(=O)O)cc2)o1
InChIInChI=1S/C13H14N2O3S/c1-2-11-14-15-12(18-11)8-19-10-5-3-9(4-6-10)7-13(16)17/h3-6H,2,7-8H2,1H3,(H,16,17)
InChIKeySFTOABYCBCNCSY-UHFFFAOYSA-N
XLogP2.55
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid (CID 64927364) is 2-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid is CCc1nnc(CSc2ccc(CC(=O)O)cc2)o1.
What is the InChIKey of 2-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid?
The InChIKey is SFTOABYCBCNCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-2-11-14-15-12(18-11)8-19-10-5-3-9(4-6-10)7-13(16)17/h3-6H,2,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid?
2-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid has a molecular weight of 278.33 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenyl]acetic acid is sourced from PubChem (CID 64927364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).