4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid

C13H14N2O3S — CID 61497202

IUPAC4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid
SMILESCC(C)c1nc(CSc2ccc(C(=O)O)cc2)no1
InChIInChI=1S/C13H14N2O3S/c1-8(2)12-14-11(15-18-12)7-19-10-5-3-9(4-6-10)13(16)17/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyFUOMVZANEQDFRR-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.18
Rot. Bonds5

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

4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid (PubChem CID 61497202) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is 4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid
PubChem CID61497202
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid
SMILESCC(C)c1nc(CSc2ccc(C(=O)O)cc2)no1
InChIInChI=1S/C13H14N2O3S/c1-8(2)12-14-11(15-18-12)7-19-10-5-3-9(4-6-10)13(16)17/h3-6,8H,7H2,1-2H3,(H,16,17)
InChIKeyFUOMVZANEQDFRR-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid (CID 61497202) is 4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid is CC(C)c1nc(CSc2ccc(C(=O)O)cc2)no1.
What is the InChIKey of 4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid?
The InChIKey is FUOMVZANEQDFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-8(2)12-14-11(15-18-12)7-19-10-5-3-9(4-6-10)13(16)17/h3-6,8H,7H2,1-2H3,(H,16,17).
What are the key properties of 4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid?
4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid has a molecular weight of 278.33 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 61497202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).