3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid

C12H12N2O3S — CID 6473530

IUPAC3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESCc1cccc(-c2nnc(SCCC(=O)O)o2)c1
InChIInChI=1S/C12H12N2O3S/c1-8-3-2-4-9(7-8)11-13-14-12(17-11)18-6-5-10(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)
InChIKeyJGWRPVRSGKJFKG-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.61
Rot. Bonds5

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

3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 6473530) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID6473530
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESCc1cccc(-c2nnc(SCCC(=O)O)o2)c1
InChIInChI=1S/C12H12N2O3S/c1-8-3-2-4-9(7-8)11-13-14-12(17-11)18-6-5-10(15)16/h2-4,7H,5-6H2,1H3,(H,15,16)
InChIKeyJGWRPVRSGKJFKG-UHFFFAOYSA-N
XLogP2.61
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic 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 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (CID 6473530) is 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is Cc1cccc(-c2nnc(SCCC(=O)O)o2)c1.
What is the InChIKey of 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is JGWRPVRSGKJFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-8-3-2-4-9(7-8)11-13-14-12(17-11)18-6-5-10(15)16/h2-4,7H,5-6H2,1H3,(H,15,16).
What are the key properties of 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 264.31 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 6473530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).