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

C13H14N2O3S — CID 113371772

IUPAC5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylbenzoic acid
SMILESCCc1nnc(CSc2ccc(C)c(C(=O)O)c2)o1
InChIInChI=1S/C13H14N2O3S/c1-3-11-14-15-12(18-11)7-19-9-5-4-8(2)10(6-9)13(16)17/h4-6H,3,7H2,1-2H3,(H,16,17)
InChIKeyYFJCJNYQRIIYLR-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.93
Rot. Bonds5

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

5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylbenzoic acid (PubChem CID 113371772) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylbenzoic acid
PubChem CID113371772
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylbenzoic acid
SMILESCCc1nnc(CSc2ccc(C)c(C(=O)O)c2)o1
InChIInChI=1S/C13H14N2O3S/c1-3-11-14-15-12(18-11)7-19-9-5-4-8(2)10(6-9)13(16)17/h4-6H,3,7H2,1-2H3,(H,16,17)
InChIKeyYFJCJNYQRIIYLR-UHFFFAOYSA-N
XLogP2.93
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]benzoic acid
CID 113371755
2-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]benzoic acid
CID 113371748
3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]phenol
CID 104590639
5-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-2-methylbenzoic acid
CID 106993416
5-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]-2-fluorobenzoic acid
CID 113371669
5-[(2-fluorophenyl)methylsulfanyl]-2-methylbenzoic acid
CID 113371729
5-(2-tert-butylsulfonylethylsulfanyl)-2-methylbenzoic acid
CID 106721901
5-(dimethylaminosulfanyl)-2-methylbenzoic acid
CID 162730846
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-4-methoxybenzoic acid
CID 61269411
2-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-methylamino]ethyl]benzoic acid
CID 104548852
2-methyl-5-[(2-oxo-1,3-oxazolidin-5-yl)methylsulfanyl]benzoic acid
CID 113371753
2-(3,4-dimethoxyphenyl)-5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 51293931

Frequently Asked Questions

What is the IUPAC name of 5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylbenzoic acid?
The IUPAC name of 5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylbenzoic acid (CID 113371772) is 5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylbenzoic acid is CCc1nnc(CSc2ccc(C)c(C(=O)O)c2)o1.
What is the InChIKey of 5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylbenzoic acid?
The InChIKey is YFJCJNYQRIIYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-3-11-14-15-12(18-11)7-19-9-5-4-8(2)10(6-9)13(16)17/h4-6H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylbenzoic acid?
5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylbenzoic acid has a molecular weight of 278.33 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-methylbenzoic acid is sourced from PubChem (CID 113371772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).