[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino-methyl-oxo-phenyl-λ6-sulfane

C17H15F2N3O2S — CID 155759722

IUPAC[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino-methyl-oxo-phenyl-λ6-sulfane
SMILESCS(=O)(=NCc1ccc(-c2noc(C(F)F)n2)cc1)c1ccccc1
InChIInChI=1S/C17H15F2N3O2S/c1-25(23,14-5-3-2-4-6-14)20-11-12-7-9-13(10-8-12)16-21-17(15(18)19)24-22-16/h2-10,15H,11H2,1H3
InChIKeyBIRNATYPWFDFOH-UHFFFAOYSA-N
MW363.39 g/mol
LogP4.33
Rot. Bonds5

About [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino-methyl-oxo-phenyl-λ6-sulfane

[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino-methyl-oxo-phenyl-λ6-sulfane (PubChem CID 155759722) has the molecular formula C17H15F2N3O2S and a molecular weight of 363.39 g/mol. Its IUPAC name is [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino-methyl-oxo-phenyl-λ6-sulfane.

Molecular Properties

Compound Name[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino-methyl-oxo-phenyl-λ6-sulfane
PubChem CID155759722
Molecular FormulaC17H15F2N3O2S
Molecular Weight363.39 g/mol
Exact Mass363.09
IUPAC Name[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino-methyl-oxo-phenyl-λ6-sulfane
SMILESCS(=O)(=NCc1ccc(-c2noc(C(F)F)n2)cc1)c1ccccc1
InChIInChI=1S/C17H15F2N3O2S/c1-25(23,14-5-3-2-4-6-14)20-11-12-7-9-13(10-8-12)16-21-17(15(18)19)24-22-16/h2-10,15H,11H2,1H3
InChIKeyBIRNATYPWFDFOH-UHFFFAOYSA-N
XLogP4.33
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino-methyl-oxo-phenyl-λ6-sulfane?
The IUPAC name of [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino-methyl-oxo-phenyl-λ6-sulfane (CID 155759722) is [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino-methyl-oxo-phenyl-λ6-sulfane.
What is the SMILES notation for [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino-methyl-oxo-phenyl-λ6-sulfane?
The canonical SMILES for [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino-methyl-oxo-phenyl-λ6-sulfane is CS(=O)(=NCc1ccc(-c2noc(C(F)F)n2)cc1)c1ccccc1.
What is the InChIKey of [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino-methyl-oxo-phenyl-λ6-sulfane?
The InChIKey is BIRNATYPWFDFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O2S/c1-25(23,14-5-3-2-4-6-14)20-11-12-7-9-13(10-8-12)16-21-17(15(18)19)24-22-16/h2-10,15H,11H2,1H3.
What are the key properties of [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino-methyl-oxo-phenyl-λ6-sulfane?
[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino-methyl-oxo-phenyl-λ6-sulfane has a molecular weight of 363.39 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylimino-methyl-oxo-phenyl-λ6-sulfane is sourced from PubChem (CID 155759722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).