4-[2-[3-(trifluoromethylsulfanylamino)anilino]-1,3-oxazol-5-yl]benzonitrile

C17H11F3N4OS — CID 155328454

IUPAC4-[2-[3-(trifluoromethylsulfanylamino)anilino]-1,3-oxazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cnc(Nc3cccc(NSC(F)(F)F)c3)o2)cc1
InChIInChI=1S/C17H11F3N4OS/c18-17(19,20)26-24-14-3-1-2-13(8-14)23-16-22-10-15(25-16)12-6-4-11(9-21)5-7-12/h1-8,10,24H,(H,22,23)
InChIKeyVKFHMEWCCRPUHU-UHFFFAOYSA-N
MW376.36 g/mol
LogP5.54
Rot. Bonds5

About 4-[2-[3-(trifluoromethylsulfanylamino)anilino]-1,3-oxazol-5-yl]benzonitrile

4-[2-[3-(trifluoromethylsulfanylamino)anilino]-1,3-oxazol-5-yl]benzonitrile (PubChem CID 155328454) has the molecular formula C17H11F3N4OS and a molecular weight of 376.36 g/mol. Its IUPAC name is 4-[2-[3-(trifluoromethylsulfanylamino)anilino]-1,3-oxazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[3-(trifluoromethylsulfanylamino)anilino]-1,3-oxazol-5-yl]benzonitrile
PubChem CID155328454
Molecular FormulaC17H11F3N4OS
Molecular Weight376.36 g/mol
Exact Mass376.06
IUPAC Name4-[2-[3-(trifluoromethylsulfanylamino)anilino]-1,3-oxazol-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cnc(Nc3cccc(NSC(F)(F)F)c3)o2)cc1
InChIInChI=1S/C17H11F3N4OS/c18-17(19,20)26-24-14-3-1-2-13(8-14)23-16-22-10-15(25-16)12-6-4-11(9-21)5-7-12/h1-8,10,24H,(H,22,23)
InChIKeyVKFHMEWCCRPUHU-UHFFFAOYSA-N
XLogP5.54
TPSA73.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.36
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(trifluoromethylsulfanylamino)anilino]-1,3-oxazol-5-yl]benzonitrile?
The IUPAC name of 4-[2-[3-(trifluoromethylsulfanylamino)anilino]-1,3-oxazol-5-yl]benzonitrile (CID 155328454) is 4-[2-[3-(trifluoromethylsulfanylamino)anilino]-1,3-oxazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[2-[3-(trifluoromethylsulfanylamino)anilino]-1,3-oxazol-5-yl]benzonitrile?
The canonical SMILES for 4-[2-[3-(trifluoromethylsulfanylamino)anilino]-1,3-oxazol-5-yl]benzonitrile is N#Cc1ccc(-c2cnc(Nc3cccc(NSC(F)(F)F)c3)o2)cc1.
What is the InChIKey of 4-[2-[3-(trifluoromethylsulfanylamino)anilino]-1,3-oxazol-5-yl]benzonitrile?
The InChIKey is VKFHMEWCCRPUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4OS/c18-17(19,20)26-24-14-3-1-2-13(8-14)23-16-22-10-15(25-16)12-6-4-11(9-21)5-7-12/h1-8,10,24H,(H,22,23).
What are the key properties of 4-[2-[3-(trifluoromethylsulfanylamino)anilino]-1,3-oxazol-5-yl]benzonitrile?
4-[2-[3-(trifluoromethylsulfanylamino)anilino]-1,3-oxazol-5-yl]benzonitrile has a molecular weight of 376.36 g/mol, XLogP of 5.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(trifluoromethylsulfanylamino)anilino]-1,3-oxazol-5-yl]benzonitrile is sourced from PubChem (CID 155328454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).