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

C13H10F3NO3S — CID 106921193

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid
SMILESCc1nc(Sc2ccc(C(F)(F)F)cc2C(=O)O)oc1C
InChIInChI=1S/C13H10F3NO3S/c1-6-7(2)20-12(17-6)21-10-4-3-8(13(14,15)16)5-9(10)11(18)19/h3-5H,1-2H3,(H,18,19)
InChIKeyFZOKCMQRMZDSET-UHFFFAOYSA-N
MW317.29 g/mol
LogP4.16
Rot. Bonds3

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 106921193) has the molecular formula C13H10F3NO3S and a molecular weight of 317.29 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid
PubChem CID106921193
Molecular FormulaC13H10F3NO3S
Molecular Weight317.29 g/mol
Exact Mass317.03
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid
SMILESCc1nc(Sc2ccc(C(F)(F)F)cc2C(=O)O)oc1C
InChIInChI=1S/C13H10F3NO3S/c1-6-7(2)20-12(17-6)21-10-4-3-8(13(14,15)16)5-9(10)11(18)19/h3-5H,1-2H3,(H,18,19)
InChIKeyFZOKCMQRMZDSET-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

3-[(4,5-Dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557190
4-Fluoro-3-[(5-methyl-1,3-oxazol-4-yl)methylsulfanyl]benzoic acid
CID 81952364
Methyl 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-4-fluorobenzoate
CID 84595505
5-[(4,5-Dimethyl-1,3-oxazol-2-yl)methylsulfanyl]-2-fluorobenzoic acid
CID 104066088
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-2-fluorobenzoic acid
CID 106920928
3,5-Difluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 106921125
2-[(4-Methyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid
CID 106921126
3-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 106921176
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-fluorobenzoic acid
CID 106921242
1-[3-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanylmethyl]-5-fluoro-2-hydroxyphenyl]ethanone
CID 106924087
3-Fluoro-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 106926072
5-Fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzoic acid
CID 106926080

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid (CID 106921193) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid is Cc1nc(Sc2ccc(C(F)(F)F)cc2C(=O)O)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is FZOKCMQRMZDSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO3S/c1-6-7(2)20-12(17-6)21-10-4-3-8(13(14,15)16)5-9(10)11(18)19/h3-5H,1-2H3,(H,18,19).
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(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 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 106921193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).