5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid

C12H8F3NO3S — CID 11231947

IUPAC5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CSc2ccc(C(F)(F)F)cc2)on1
InChIInChI=1S/C12H8F3NO3S/c13-12(14,15)7-1-3-9(4-2-7)20-6-8-5-10(11(17)18)16-19-8/h1-5H,6H2,(H,17,18)
InChIKeyBWKXUIFCOKVUSA-UHFFFAOYSA-N
MW303.26 g/mol
LogP3.68
Rot. Bonds4

About 5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid

5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 11231947) has the molecular formula C12H8F3NO3S and a molecular weight of 303.26 g/mol. Its IUPAC name is 5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
PubChem CID11231947
Molecular FormulaC12H8F3NO3S
Molecular Weight303.26 g/mol
Exact Mass303.02
IUPAC Name5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CSc2ccc(C(F)(F)F)cc2)on1
InChIInChI=1S/C12H8F3NO3S/c13-12(14,15)7-1-3-9(4-2-7)20-6-8-5-10(11(17)18)16-19-8/h1-5H,6H2,(H,17,18)
InChIKeyBWKXUIFCOKVUSA-UHFFFAOYSA-N
XLogP3.68
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 61397371
5-[[4-(trifluoromethyl)phenyl]methoxymethyl]-1,2-oxazole-3-carboxylic acid
CID 90325815
5-[(3-hydroxyphenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 104589939
5-(thiophen-2-ylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397494
5-[(2-aminophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 61397383
4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]pyridine-2-carboxylic acid
CID 79561374
5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 61397385
2-[2-methyl-4-[[3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 142816017
5-(benzylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397512
5-(1,3-thiazol-2-ylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397335
5-(2-hydroxyethylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397277
5-[(4-methylsulfonylphenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
CID 63591174

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid (CID 11231947) is 5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(CSc2ccc(C(F)(F)F)cc2)on1.
What is the InChIKey of 5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is BWKXUIFCOKVUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3S/c13-12(14,15)7-1-3-9(4-2-7)20-6-8-5-10(11(17)18)16-19-8/h1-5H,6H2,(H,17,18).
What are the key properties of 5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 303.26 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 11231947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).