4-ethoxy-5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)aniline

C11H11FN2OS2 — CID 55217437

IUPAC4-ethoxy-5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)aniline
SMILESCCOc1cc(Sc2nccs2)c(N)cc1F
InChIInChI=1S/C11H11FN2OS2/c1-2-15-9-6-10(8(13)5-7(9)12)17-11-14-3-4-16-11/h3-6H,2,13H2,1H3
InChIKeyHLJBBAHISVYJCS-UHFFFAOYSA-N
MW270.35 g/mol
LogP3.41
Rot. Bonds4

About 4-ethoxy-5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)aniline

4-ethoxy-5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)aniline (PubChem CID 55217437) has the molecular formula C11H11FN2OS2 and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-ethoxy-5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name4-ethoxy-5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)aniline
PubChem CID55217437
Molecular FormulaC11H11FN2OS2
Molecular Weight270.35 g/mol
Exact Mass270.03
IUPAC Name4-ethoxy-5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)aniline
SMILESCCOc1cc(Sc2nccs2)c(N)cc1F
InChIInChI=1S/C11H11FN2OS2/c1-2-15-9-6-10(8(13)5-7(9)12)17-11-14-3-4-16-11/h3-6H,2,13H2,1H3
InChIKeyHLJBBAHISVYJCS-UHFFFAOYSA-N
XLogP3.41
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)aniline?
The IUPAC name of 4-ethoxy-5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)aniline (CID 55217437) is 4-ethoxy-5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)aniline.
What is the SMILES notation for 4-ethoxy-5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)aniline?
The canonical SMILES for 4-ethoxy-5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)aniline is CCOc1cc(Sc2nccs2)c(N)cc1F.
What is the InChIKey of 4-ethoxy-5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)aniline?
The InChIKey is HLJBBAHISVYJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2OS2/c1-2-15-9-6-10(8(13)5-7(9)12)17-11-14-3-4-16-11/h3-6H,2,13H2,1H3.
What are the key properties of 4-ethoxy-5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)aniline?
4-ethoxy-5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)aniline has a molecular weight of 270.35 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)aniline is sourced from PubChem (CID 55217437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).