ethyl 2-amino-4-fluoro-5-(1,3-oxazol-2-ylsulfanyl)benzoate

C12H11FN2O3S — CID 106924110

IUPACethyl 2-amino-4-fluoro-5-(1,3-oxazol-2-ylsulfanyl)benzoate
SMILESCCOC(=O)c1cc(Sc2ncco2)c(F)cc1N
InChIInChI=1S/C12H11FN2O3S/c1-2-17-11(16)7-5-10(8(13)6-9(7)14)19-12-15-3-4-18-12/h3-6H,2,14H2,1H3
InChIKeyUAMJEUXDBMYMLH-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.72
Rot. Bonds4

About ethyl 2-amino-4-fluoro-5-(1,3-oxazol-2-ylsulfanyl)benzoate

ethyl 2-amino-4-fluoro-5-(1,3-oxazol-2-ylsulfanyl)benzoate (PubChem CID 106924110) has the molecular formula C12H11FN2O3S and a molecular weight of 282.30 g/mol. Its IUPAC name is ethyl 2-amino-4-fluoro-5-(1,3-oxazol-2-ylsulfanyl)benzoate.

Molecular Properties

Compound Nameethyl 2-amino-4-fluoro-5-(1,3-oxazol-2-ylsulfanyl)benzoate
PubChem CID106924110
Molecular FormulaC12H11FN2O3S
Molecular Weight282.30 g/mol
Exact Mass282.05
IUPAC Nameethyl 2-amino-4-fluoro-5-(1,3-oxazol-2-ylsulfanyl)benzoate
SMILESCCOC(=O)c1cc(Sc2ncco2)c(F)cc1N
InChIInChI=1S/C12H11FN2O3S/c1-2-17-11(16)7-5-10(8(13)6-9(7)14)19-12-15-3-4-18-12/h3-6H,2,14H2,1H3
InChIKeyUAMJEUXDBMYMLH-UHFFFAOYSA-N
XLogP2.72
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-fluoro-5-(1,3-oxazol-2-ylsulfanyl)benzoate?
The IUPAC name of ethyl 2-amino-4-fluoro-5-(1,3-oxazol-2-ylsulfanyl)benzoate (CID 106924110) is ethyl 2-amino-4-fluoro-5-(1,3-oxazol-2-ylsulfanyl)benzoate.
What is the SMILES notation for ethyl 2-amino-4-fluoro-5-(1,3-oxazol-2-ylsulfanyl)benzoate?
The canonical SMILES for ethyl 2-amino-4-fluoro-5-(1,3-oxazol-2-ylsulfanyl)benzoate is CCOC(=O)c1cc(Sc2ncco2)c(F)cc1N.
What is the InChIKey of ethyl 2-amino-4-fluoro-5-(1,3-oxazol-2-ylsulfanyl)benzoate?
The InChIKey is UAMJEUXDBMYMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3S/c1-2-17-11(16)7-5-10(8(13)6-9(7)14)19-12-15-3-4-18-12/h3-6H,2,14H2,1H3.
What are the key properties of ethyl 2-amino-4-fluoro-5-(1,3-oxazol-2-ylsulfanyl)benzoate?
ethyl 2-amino-4-fluoro-5-(1,3-oxazol-2-ylsulfanyl)benzoate has a molecular weight of 282.30 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-fluoro-5-(1,3-oxazol-2-ylsulfanyl)benzoate is sourced from PubChem (CID 106924110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).