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

C13H10F3NO3S — CID 106926107

IUPAC4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
SMILESCc1nc(Sc2ccc(C(=O)O)c(C(F)(F)F)c2)oc1C
InChIInChI=1S/C13H10F3NO3S/c1-6-7(2)20-12(17-6)21-8-3-4-9(11(18)19)10(5-8)13(14,15)16/h3-5H,1-2H3,(H,18,19)
InChIKeyWARJTMJQVCLBHY-UHFFFAOYSA-N
MW317.29 g/mol
LogP4.16
Rot. Bonds3

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

4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid (PubChem CID 106926107) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
PubChem CID106926107
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
SMILESCc1nc(Sc2ccc(C(=O)O)c(C(F)(F)F)c2)oc1C
InChIInChI=1S/C13H10F3NO3S/c1-6-7(2)20-12(17-6)21-8-3-4-9(11(18)19)10(5-8)13(14,15)16/h3-5H,1-2H3,(H,18,19)
InChIKeyWARJTMJQVCLBHY-UHFFFAOYSA-N
XLogP4.16
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 63515253
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 106926098
4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 62701786
2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzamide
CID 106924162
4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid
CID 115383761
4-(4-aminophenyl)sulfanyl-2-(trifluoromethyl)benzoic acid
CID 91879975
1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone
CID 106923049
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)aniline
CID 106921696
4-(1H-imidazol-2-ylsulfanyl)-2-(trifluoromethyl)benzoic acid
CID 114001043
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,3-oxazole-4-carboxylic acid
CID 106921253
[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-(trifluoromethyl)phenyl]methanamine
CID 106926807
4-(4-methylphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333213

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid (CID 106926107) is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid is Cc1nc(Sc2ccc(C(=O)O)c(C(F)(F)F)c2)oc1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is WARJTMJQVCLBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c1-6-7(2)20-12(17-6)21-8-3-4-9(11(18)19)10(5-8)13(14,15)16/h3-5H,1-2H3,(H,18,19).
What are the key properties of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid?
4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 317.29 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 106926107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).