3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]aniline

C16H14N2OS — CID 79133760

IUPAC3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]aniline
SMILESNc1cccc(SCc2cc(-c3ccccc3)no2)c1
InChIInChI=1S/C16H14N2OS/c17-13-7-4-8-15(9-13)20-11-14-10-16(18-19-14)12-5-2-1-3-6-12/h1-10H,11,17H2
InChIKeyKUDAISLKANYTDV-UHFFFAOYSA-N
MW282.37 g/mol
LogP4.22
Rot. Bonds4

About 3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]aniline

3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]aniline (PubChem CID 79133760) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]aniline
PubChem CID79133760
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]aniline
SMILESNc1cccc(SCc2cc(-c3ccccc3)no2)c1
InChIInChI=1S/C16H14N2OS/c17-13-7-4-8-15(9-13)20-11-14-10-16(18-19-14)12-5-2-1-3-6-12/h1-10H,11,17H2
InChIKeyKUDAISLKANYTDV-UHFFFAOYSA-N
XLogP4.22
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 54.22
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 3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]aniline (CID 79133760) is 3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]aniline is Nc1cccc(SCc2cc(-c3ccccc3)no2)c1.
What is the InChIKey of 3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]aniline?
The InChIKey is KUDAISLKANYTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c17-13-7-4-8-15(9-13)20-11-14-10-16(18-19-14)12-5-2-1-3-6-12/h1-10H,11,17H2.
What are the key properties of 3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]aniline?
3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]aniline has a molecular weight of 282.37 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79133760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).