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

C11H9FN2O3S — CID 61397385

IUPAC5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
SMILESNc1cc(F)ccc1SCc1cc(C(=O)O)no1
InChIInChI=1S/C11H9FN2O3S/c12-6-1-2-10(8(13)3-6)18-5-7-4-9(11(15)16)14-17-7/h1-4H,5,13H2,(H,15,16)
InChIKeyZAKGUAAQKXVTKN-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.39
Rot. Bonds4

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

5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 61397385) has the molecular formula C11H9FN2O3S and a molecular weight of 268.27 g/mol. Its IUPAC name is 5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
PubChem CID61397385
Molecular FormulaC11H9FN2O3S
Molecular Weight268.27 g/mol
Exact Mass268.03
IUPAC Name5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
SMILESNc1cc(F)ccc1SCc1cc(C(=O)O)no1
InChIInChI=1S/C11H9FN2O3S/c12-6-1-2-10(8(13)3-6)18-5-7-4-9(11(15)16)14-17-7/h1-4H,5,13H2,(H,15,16)
InChIKeyZAKGUAAQKXVTKN-UHFFFAOYSA-N
XLogP2.39
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 61397371
5-[(2-aminophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 61397383
5-fluoro-2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]aniline
CID 43304322
5-[(2,5-difluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carbohydrazide
CID 63581387
5-[[4-(trifluoromethyl)phenyl]sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 11231947
5-fluoro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43304327
5-[(2-chloro-4-fluorophenoxy)methyl]-1,2-oxazole-3-carboxylic acid
CID 46738434
5-fluoro-2-(pyridin-4-ylmethylsulfanyl)aniline
CID 43304430
5-[(3-hydroxyphenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 104589939
5-(thiophen-2-ylsulfanylmethyl)-1,2-oxazole-3-carboxylic acid
CID 61397494
2-(2-amino-4-fluorophenyl)sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 43304169
5-fluoro-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline
CID 114346132

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid (CID 61397385) is 5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid is Nc1cc(F)ccc1SCc1cc(C(=O)O)no1.
What is the InChIKey of 5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is ZAKGUAAQKXVTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3S/c12-6-1-2-10(8(13)3-6)18-5-7-4-9(11(15)16)14-17-7/h1-4H,5,13H2,(H,15,16).
What are the key properties of 5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
5-[(2-amino-4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 268.27 g/mol, XLogP of 2.39, 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-fluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 61397385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).