2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid

C12H11NO3S — CID 7131495

IUPAC2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid
SMILESCc1cc(CSc2ccccc2C(=O)O)on1
InChIInChI=1S/C12H11NO3S/c1-8-6-9(16-13-8)7-17-11-5-3-2-4-10(11)12(14)15/h2-6H,7H2,1H3,(H,14,15)
InChIKeyVZXNHHOHGFNDHL-UHFFFAOYSA-N
MW249.29 g/mol
LogP2.97
Rot. Bonds4

About 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid

2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid (PubChem CID 7131495) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid
PubChem CID7131495
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid
SMILESCc1cc(CSc2ccccc2C(=O)O)on1
InChIInChI=1S/C12H11NO3S/c1-8-6-9(16-13-8)7-17-11-5-3-2-4-10(11)12(14)15/h2-6H,7H2,1H3,(H,14,15)
InChIKeyVZXNHHOHGFNDHL-UHFFFAOYSA-N
XLogP2.97
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3-methyl-1,2-oxazol-5-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 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid?
The IUPAC name of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid (CID 7131495) is 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid is Cc1cc(CSc2ccccc2C(=O)O)on1.
What is the InChIKey of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid?
The InChIKey is VZXNHHOHGFNDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-8-6-9(16-13-8)7-17-11-5-3-2-4-10(11)12(14)15/h2-6H,7H2,1H3,(H,14,15).
What are the key properties of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid?
2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid has a molecular weight of 249.29 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 7131495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).