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

C17H14F3N3O3S — CID 139473563

IUPAC(4-methoxyphenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]imino-λ6-sulfane
SMILESCOc1ccc(S(C)(=O)=Nc2ccc(-c3nnc(C(F)(F)F)o3)cc2)cc1
InChIInChI=1S/C17H14F3N3O3S/c1-25-13-7-9-14(10-8-13)27(2,24)23-12-5-3-11(4-6-12)15-21-22-16(26-15)17(18,19)20/h3-10H,1-2H3
InChIKeyVIGVAYYWZGGAIH-UHFFFAOYSA-N
MW397.38 g/mol
LogP4.55
Rot. Bonds4

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

(4-methoxyphenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]imino-λ6-sulfane (PubChem CID 139473563) has the molecular formula C17H14F3N3O3S and a molecular weight of 397.38 g/mol. Its IUPAC name is (4-methoxyphenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]imino-λ6-sulfane.

Molecular Properties

Compound Name(4-methoxyphenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]imino-λ6-sulfane
PubChem CID139473563
Molecular FormulaC17H14F3N3O3S
Molecular Weight397.38 g/mol
Exact Mass397.07
IUPAC Name(4-methoxyphenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]imino-λ6-sulfane
SMILESCOc1ccc(S(C)(=O)=Nc2ccc(-c3nnc(C(F)(F)F)o3)cc2)cc1
InChIInChI=1S/C17H14F3N3O3S/c1-25-13-7-9-14(10-8-13)27(2,24)23-12-5-3-11(4-6-12)15-21-22-16(26-15)17(18,19)20/h3-10H,1-2H3
InChIKeyVIGVAYYWZGGAIH-UHFFFAOYSA-N
XLogP4.55
TPSA77.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]imino-λ6-sulfane?
The IUPAC name of (4-methoxyphenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]imino-λ6-sulfane (CID 139473563) is (4-methoxyphenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]imino-λ6-sulfane.
What is the SMILES notation for (4-methoxyphenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]imino-λ6-sulfane?
The canonical SMILES for (4-methoxyphenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]imino-λ6-sulfane is COc1ccc(S(C)(=O)=Nc2ccc(-c3nnc(C(F)(F)F)o3)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]imino-λ6-sulfane?
The InChIKey is VIGVAYYWZGGAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3S/c1-25-13-7-9-14(10-8-13)27(2,24)23-12-5-3-11(4-6-12)15-21-22-16(26-15)17(18,19)20/h3-10H,1-2H3.
What are the key properties of (4-methoxyphenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]imino-λ6-sulfane?
(4-methoxyphenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]imino-λ6-sulfane has a molecular weight of 397.38 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-methyl-oxo-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]imino-λ6-sulfane is sourced from PubChem (CID 139473563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).