4-fluoro-2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]aniline

C14H11FN2O2S — CID 79143540

IUPAC4-fluoro-2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]aniline
SMILESNc1ccc(F)cc1SCc1cc(-c2ccco2)on1
InChIInChI=1S/C14H11FN2O2S/c15-9-3-4-11(16)14(6-9)20-8-10-7-13(19-17-10)12-2-1-5-18-12/h1-7H,8,16H2
InChIKeyJNKIHOLJWDGFBH-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.95
Rot. Bonds4

About 4-fluoro-2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]aniline

4-fluoro-2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]aniline (PubChem CID 79143540) has the molecular formula C14H11FN2O2S and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-fluoro-2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]aniline
PubChem CID79143540
Molecular FormulaC14H11FN2O2S
Molecular Weight290.32 g/mol
Exact Mass290.05
IUPAC Name4-fluoro-2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]aniline
SMILESNc1ccc(F)cc1SCc1cc(-c2ccco2)on1
InChIInChI=1S/C14H11FN2O2S/c15-9-3-4-11(16)14(6-9)20-8-10-7-13(19-17-10)12-2-1-5-18-12/h1-7H,8,16H2
InChIKeyJNKIHOLJWDGFBH-UHFFFAOYSA-N
XLogP3.95
TPSA65.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluoro-2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]aniline?
The IUPAC name of 4-fluoro-2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]aniline (CID 79143540) is 4-fluoro-2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]aniline.
What is the SMILES notation for 4-fluoro-2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]aniline?
The canonical SMILES for 4-fluoro-2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]aniline is Nc1ccc(F)cc1SCc1cc(-c2ccco2)on1.
What is the InChIKey of 4-fluoro-2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]aniline?
The InChIKey is JNKIHOLJWDGFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O2S/c15-9-3-4-11(16)14(6-9)20-8-10-7-13(19-17-10)12-2-1-5-18-12/h1-7H,8,16H2.
What are the key properties of 4-fluoro-2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]aniline?
4-fluoro-2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]aniline has a molecular weight of 290.32 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]aniline is sourced from PubChem (CID 79143540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).