2-[2-(2-amino-5-fluorophenyl)sulfanylacetyl]-5-methyl-1,2-oxazol-3-one

C12H11FN2O3S — CID 79148892

IUPAC2-[2-(2-amino-5-fluorophenyl)sulfanylacetyl]-5-methyl-1,2-oxazol-3-one
SMILESCc1cc(=O)n(C(=O)CSc2cc(F)ccc2N)o1
InChIInChI=1S/C12H11FN2O3S/c1-7-4-11(16)15(18-7)12(17)6-19-10-5-8(13)2-3-9(10)14/h2-5H,6,14H2,1H3
InChIKeyHTABXJPQKHQQCY-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.90
Rot. Bonds3

About 2-[2-(2-amino-5-fluorophenyl)sulfanylacetyl]-5-methyl-1,2-oxazol-3-one

2-[2-(2-amino-5-fluorophenyl)sulfanylacetyl]-5-methyl-1,2-oxazol-3-one (PubChem CID 79148892) has the molecular formula C12H11FN2O3S and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[2-(2-amino-5-fluorophenyl)sulfanylacetyl]-5-methyl-1,2-oxazol-3-one.

Molecular Properties

Compound Name2-[2-(2-amino-5-fluorophenyl)sulfanylacetyl]-5-methyl-1,2-oxazol-3-one
PubChem CID79148892
Molecular FormulaC12H11FN2O3S
Molecular Weight282.30 g/mol
Exact Mass282.05
IUPAC Name2-[2-(2-amino-5-fluorophenyl)sulfanylacetyl]-5-methyl-1,2-oxazol-3-one
SMILESCc1cc(=O)n(C(=O)CSc2cc(F)ccc2N)o1
InChIInChI=1S/C12H11FN2O3S/c1-7-4-11(16)15(18-7)12(17)6-19-10-5-8(13)2-3-9(10)14/h2-5H,6,14H2,1H3
InChIKeyHTABXJPQKHQQCY-UHFFFAOYSA-N
XLogP1.90
TPSA78.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-5-fluorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 79148611
2-[2-(4-hydroxyphenyl)sulfanylacetyl]-5-methyl-1,2-oxazol-3-one
CID 54911055
1-[2-(2-amino-5-fluorophenyl)sulfanylacetyl]pyrrolidin-2-one
CID 79143623
2-(2-amino-5-fluorophenyl)sulfanyl-N-tert-butylacetamide
CID 79148601
ethyl 3-(2-amino-5-fluorophenyl)sulfanylpropanoate
CID 79147797
2-(2-amino-5-fluorophenyl)sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 79126482
3-(2-amino-5-fluorophenyl)sulfanyl-2-methylpropanoic acid
CID 79148110
2-(2-amino-5-fluorophenyl)sulfanyl-N-cyclopropylacetamide
CID 79148805
2-(2-amino-5-methylphenyl)sulfanylacetamide
CID 79142056
2-(2-amino-5-fluorophenyl)sulfanyl-N-(2-chloro-4-methylphenyl)acetamide
CID 79128006
3-(2-amino-5-fluorophenyl)sulfanyl-N,N-dimethylpropanamide
CID 79147838
2-(2-amino-5-methylphenyl)sulfanyl-1-morpholin-4-ylethanone
CID 79143140

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-5-fluorophenyl)sulfanylacetyl]-5-methyl-1,2-oxazol-3-one?
The IUPAC name of 2-[2-(2-amino-5-fluorophenyl)sulfanylacetyl]-5-methyl-1,2-oxazol-3-one (CID 79148892) is 2-[2-(2-amino-5-fluorophenyl)sulfanylacetyl]-5-methyl-1,2-oxazol-3-one.
What is the SMILES notation for 2-[2-(2-amino-5-fluorophenyl)sulfanylacetyl]-5-methyl-1,2-oxazol-3-one?
The canonical SMILES for 2-[2-(2-amino-5-fluorophenyl)sulfanylacetyl]-5-methyl-1,2-oxazol-3-one is Cc1cc(=O)n(C(=O)CSc2cc(F)ccc2N)o1.
What is the InChIKey of 2-[2-(2-amino-5-fluorophenyl)sulfanylacetyl]-5-methyl-1,2-oxazol-3-one?
The InChIKey is HTABXJPQKHQQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3S/c1-7-4-11(16)15(18-7)12(17)6-19-10-5-8(13)2-3-9(10)14/h2-5H,6,14H2,1H3.
What are the key properties of 2-[2-(2-amino-5-fluorophenyl)sulfanylacetyl]-5-methyl-1,2-oxazol-3-one?
2-[2-(2-amino-5-fluorophenyl)sulfanylacetyl]-5-methyl-1,2-oxazol-3-one has a molecular weight of 282.30 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-5-fluorophenyl)sulfanylacetyl]-5-methyl-1,2-oxazol-3-one is sourced from PubChem (CID 79148892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).