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

C16H14FN3O2S — CID 159426525

IUPAC(2-fluorophenyl)-methyl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-oxo-λ6-sulfane
SMILESCc1nc(-c2ccc(N=S(C)(=O)c3ccccc3F)cc2)no1
InChIInChI=1S/C16H14FN3O2S/c1-11-18-16(19-22-11)12-7-9-13(10-8-12)20-23(2,21)15-6-4-3-5-14(15)17/h3-10H,1-2H3
InChIKeyGTSMSHAPSCMGMB-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.97
Rot. Bonds3

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

(2-fluorophenyl)-methyl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-oxo-λ6-sulfane (PubChem CID 159426525) has the molecular formula C16H14FN3O2S and a molecular weight of 331.37 g/mol. Its IUPAC name is (2-fluorophenyl)-methyl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-oxo-λ6-sulfane.

Molecular Properties

Compound Name(2-fluorophenyl)-methyl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-oxo-λ6-sulfane
PubChem CID159426525
Molecular FormulaC16H14FN3O2S
Molecular Weight331.37 g/mol
Exact Mass331.08
IUPAC Name(2-fluorophenyl)-methyl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-oxo-λ6-sulfane
SMILESCc1nc(-c2ccc(N=S(C)(=O)c3ccccc3F)cc2)no1
InChIInChI=1S/C16H14FN3O2S/c1-11-18-16(19-22-11)12-7-9-13(10-8-12)20-23(2,21)15-6-4-3-5-14(15)17/h3-10H,1-2H3
InChIKeyGTSMSHAPSCMGMB-UHFFFAOYSA-N
XLogP3.97
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,3-difluorophenyl)methyl-methyl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-oxo-λ6-sulfane
CID 161456208
N-[(2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine-2-carboxamide
CID 158645490
(3-methoxyphenyl)-methyl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-oxo-λ6-sulfane
CID 161247242
(2,4-difluorophenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-λ6-sulfane
CID 153332482
N-[(2-fluorophenyl)-methyl-oxo-λ6-sulfanylidene]-4-(2-methyl-1,3-oxazol-4-yl)benzamide
CID 159881532
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2-fluoro-5-methylbenzenesulfonate
CID 39623861
3-(4-chlorophenyl)-5-methyl-1,2,4-oxadiazole
CID 684002
N-[methyl-[(2-methylphenyl)methyl]-oxo-λ6-sulfanylidene]-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 159454111
methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-[4-(trifluoromethyl)phenyl]-λ6-sulfane
CID 155279202
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] 2,4-difluorobenzenesulfonate
CID 33147004
N-[(3-fluorophenyl)methyl-methyl-oxo-λ6-sulfanylidene]-4-(5-methyl-1,2,4-oxadiazol-3-yl)benzamide
CID 158984067
(3-methoxyphenyl)-methyl-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-oxo-λ6-sulfane
CID 161432618

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-methyl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-oxo-λ6-sulfane?
The IUPAC name of (2-fluorophenyl)-methyl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-oxo-λ6-sulfane (CID 159426525) is (2-fluorophenyl)-methyl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-oxo-λ6-sulfane.
What is the SMILES notation for (2-fluorophenyl)-methyl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-oxo-λ6-sulfane?
The canonical SMILES for (2-fluorophenyl)-methyl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-oxo-λ6-sulfane is Cc1nc(-c2ccc(N=S(C)(=O)c3ccccc3F)cc2)no1.
What is the InChIKey of (2-fluorophenyl)-methyl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-oxo-λ6-sulfane?
The InChIKey is GTSMSHAPSCMGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2S/c1-11-18-16(19-22-11)12-7-9-13(10-8-12)20-23(2,21)15-6-4-3-5-14(15)17/h3-10H,1-2H3.
What are the key properties of (2-fluorophenyl)-methyl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-oxo-λ6-sulfane?
(2-fluorophenyl)-methyl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-oxo-λ6-sulfane has a molecular weight of 331.37 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-methyl-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]imino-oxo-λ6-sulfane is sourced from PubChem (CID 159426525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).