2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid

C12H8F3NO3S — CID 106921126

IUPAC2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid
SMILESCc1coc(Sc2ccc(C(F)(F)F)cc2C(=O)O)n1
InChIInChI=1S/C12H8F3NO3S/c1-6-5-19-11(16-6)20-9-3-2-7(12(13,14)15)4-8(9)10(17)18/h2-5H,1H3,(H,17,18)
InChIKeyBLWIIANKKJRVAY-UHFFFAOYSA-N
MW303.26 g/mol
LogP3.85
Rot. Bonds3

About 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid

2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 106921126) has the molecular formula C12H8F3NO3S and a molecular weight of 303.26 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid
PubChem CID106921126
Molecular FormulaC12H8F3NO3S
Molecular Weight303.26 g/mol
Exact Mass303.02
IUPAC Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid
SMILESCc1coc(Sc2ccc(C(F)(F)F)cc2C(=O)O)n1
InChIInChI=1S/C12H8F3NO3S/c1-6-5-19-11(16-6)20-9-3-2-7(12(13,14)15)4-8(9)10(17)18/h2-5H,1H3,(H,17,18)
InChIKeyBLWIIANKKJRVAY-UHFFFAOYSA-N
XLogP3.85
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)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-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid (CID 106921126) is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid is Cc1coc(Sc2ccc(C(F)(F)F)cc2C(=O)O)n1.
What is the InChIKey of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is BLWIIANKKJRVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3S/c1-6-5-19-11(16-6)20-9-3-2-7(12(13,14)15)4-8(9)10(17)18/h2-5H,1H3,(H,17,18).
What are the key properties of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid?
2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 303.26 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 106921126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).