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

C12H9F3N2O3S — CID 61397371

IUPAC5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
SMILESNc1cc(C(F)(F)F)ccc1SCc1cc(C(=O)O)no1
InChIInChI=1S/C12H9F3N2O3S/c13-12(14,15)6-1-2-10(8(16)3-6)21-5-7-4-9(11(18)19)17-20-7/h1-4H,5,16H2,(H,18,19)
InChIKeyFFAFTWLYRANIID-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.27
Rot. Bonds4

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

5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 61397371) has the molecular formula C12H9F3N2O3S and a molecular weight of 318.28 g/mol. Its IUPAC name is 5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
PubChem CID61397371
Molecular FormulaC12H9F3N2O3S
Molecular Weight318.28 g/mol
Exact Mass318.03
IUPAC Name5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
SMILESNc1cc(C(F)(F)F)ccc1SCc1cc(C(=O)O)no1
InChIInChI=1S/C12H9F3N2O3S/c13-12(14,15)6-1-2-10(8(16)3-6)21-5-7-4-9(11(18)19)17-20-7/h1-4H,5,16H2,(H,18,19)
InChIKeyFFAFTWLYRANIID-UHFFFAOYSA-N
XLogP3.27
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid (CID 61397371) is 5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid is Nc1cc(C(F)(F)F)ccc1SCc1cc(C(=O)O)no1.
What is the InChIKey of 5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is FFAFTWLYRANIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3S/c13-12(14,15)6-1-2-10(8(16)3-6)21-5-7-4-9(11(18)19)17-20-7/h1-4H,5,16H2,(H,18,19).
What are the key properties of 5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 318.28 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 61397371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).