2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid

C12H12N2O5S — CID 81444629

IUPAC2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
SMILESCc1nnc(CS(=O)(=O)c2cccc(C(=O)O)c2C)o1
InChIInChI=1S/C12H12N2O5S/c1-7-9(12(15)16)4-3-5-10(7)20(17,18)6-11-14-13-8(2)19-11/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyUATDILBPYDIGDS-UHFFFAOYSA-N
MW296.30 g/mol
LogP1.36
Rot. Bonds4

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

2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid (PubChem CID 81444629) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
PubChem CID81444629
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC Name2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid
SMILESCc1nnc(CS(=O)(=O)c2cccc(C(=O)O)c2C)o1
InChIInChI=1S/C12H12N2O5S/c1-7-9(12(15)16)4-3-5-10(7)20(17,18)6-11-14-13-8(2)19-11/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyUATDILBPYDIGDS-UHFFFAOYSA-N
XLogP1.36
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]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 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid (CID 81444629) is 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid is Cc1nnc(CS(=O)(=O)c2cccc(C(=O)O)c2C)o1.
What is the InChIKey of 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid?
The InChIKey is UATDILBPYDIGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S/c1-7-9(12(15)16)4-3-5-10(7)20(17,18)6-11-14-13-8(2)19-11/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid?
2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid has a molecular weight of 296.30 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 81444629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).