2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]acetic acid

C14H12F3NO3S — CID 50898053

IUPAC2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]acetic acid
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)nc1CSCC(=O)O
InChIInChI=1S/C14H12F3NO3S/c1-8-11(6-22-7-12(19)20)18-13(21-8)9-2-4-10(5-3-9)14(15,16)17/h2-5H,6-7H2,1H3,(H,19,20)
InChIKeyQUGRRESFTFISSP-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.99
Rot. Bonds5

About 2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]acetic acid

2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]acetic acid (PubChem CID 50898053) has the molecular formula C14H12F3NO3S and a molecular weight of 331.32 g/mol. Its IUPAC name is 2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]acetic acid
PubChem CID50898053
Molecular FormulaC14H12F3NO3S
Molecular Weight331.32 g/mol
Exact Mass331.05
IUPAC Name2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]acetic acid
SMILESCc1oc(-c2ccc(C(F)(F)F)cc2)nc1CSCC(=O)O
InChIInChI=1S/C14H12F3NO3S/c1-8-11(6-22-7-12(19)20)18-13(21-8)9-2-4-10(5-3-9)14(15,16)17/h2-5H,6-7H2,1H3,(H,19,20)
InChIKeyQUGRRESFTFISSP-UHFFFAOYSA-N
XLogP3.99
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]acetic acid (CID 50898053) is 2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]acetic acid is Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CSCC(=O)O.
What is the InChIKey of 2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]acetic acid?
The InChIKey is QUGRRESFTFISSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3S/c1-8-11(6-22-7-12(19)20)18-13(21-8)9-2-4-10(5-3-9)14(15,16)17/h2-5H,6-7H2,1H3,(H,19,20).
What are the key properties of 2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]acetic acid?
2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]acetic acid has a molecular weight of 331.32 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methylsulfanyl]acetic acid is sourced from PubChem (CID 50898053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).