4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]aniline

C16H13FN2OS — CID 43299130

IUPAC4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]aniline
SMILESNc1ccc(SCc2coc(-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C16H13FN2OS/c17-12-3-1-2-11(8-12)16-19-14(9-20-16)10-21-15-6-4-13(18)5-7-15/h1-9H,10,18H2
InChIKeyXYJMOVYUNIYXEK-UHFFFAOYSA-N
MW300.36 g/mol
LogP4.36
Rot. Bonds4

About 4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]aniline

4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]aniline (PubChem CID 43299130) has the molecular formula C16H13FN2OS and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]aniline.

Molecular Properties

Compound Name4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]aniline
PubChem CID43299130
Molecular FormulaC16H13FN2OS
Molecular Weight300.36 g/mol
Exact Mass300.07
IUPAC Name4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]aniline
SMILESNc1ccc(SCc2coc(-c3cccc(F)c3)n2)cc1
InChIInChI=1S/C16H13FN2OS/c17-12-3-1-2-11(8-12)16-19-14(9-20-16)10-21-15-6-4-13(18)5-7-15/h1-9H,10,18H2
InChIKeyXYJMOVYUNIYXEK-UHFFFAOYSA-N
XLogP4.36
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]aniline?
The IUPAC name of 4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]aniline (CID 43299130) is 4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]aniline.
What is the SMILES notation for 4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]aniline?
The canonical SMILES for 4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]aniline is Nc1ccc(SCc2coc(-c3cccc(F)c3)n2)cc1.
What is the InChIKey of 4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]aniline?
The InChIKey is XYJMOVYUNIYXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2OS/c17-12-3-1-2-11(8-12)16-19-14(9-20-16)10-21-15-6-4-13(18)5-7-15/h1-9H,10,18H2.
What are the key properties of 4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]aniline?
4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]aniline has a molecular weight of 300.36 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]aniline is sourced from PubChem (CID 43299130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).