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

C17H13F3N2O2S — CID 155459565

IUPACmethyl-oxo-phenyl-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]imino-λ6-sulfane
SMILESCS(=O)(=Nc1ccc(-c2cc(C(F)(F)F)on2)cc1)c1ccccc1
InChIInChI=1S/C17H13F3N2O2S/c1-25(23,14-5-3-2-4-6-14)22-13-9-7-12(8-10-13)15-11-16(24-21-15)17(18,19)20/h2-11H,1H3
InChIKeyMFZSMZYHGNCCEA-UHFFFAOYSA-N
MW366.36 g/mol
LogP5.15
Rot. Bonds3

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

methyl-oxo-phenyl-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]imino-λ6-sulfane (PubChem CID 155459565) has the molecular formula C17H13F3N2O2S and a molecular weight of 366.36 g/mol. Its IUPAC name is methyl-oxo-phenyl-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]imino-λ6-sulfane.

Molecular Properties

Compound Namemethyl-oxo-phenyl-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]imino-λ6-sulfane
PubChem CID155459565
Molecular FormulaC17H13F3N2O2S
Molecular Weight366.36 g/mol
Exact Mass366.06
IUPAC Namemethyl-oxo-phenyl-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]imino-λ6-sulfane
SMILESCS(=O)(=Nc1ccc(-c2cc(C(F)(F)F)on2)cc1)c1ccccc1
InChIInChI=1S/C17H13F3N2O2S/c1-25(23,14-5-3-2-4-6-14)22-13-9-7-12(8-10-13)15-11-16(24-21-15)17(18,19)20/h2-11H,1H3
InChIKeyMFZSMZYHGNCCEA-UHFFFAOYSA-N
XLogP5.15
TPSA55.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.36
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl-oxo-phenyl-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]imino-λ6-sulfane?
The IUPAC name of methyl-oxo-phenyl-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]imino-λ6-sulfane (CID 155459565) is methyl-oxo-phenyl-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]imino-λ6-sulfane.
What is the SMILES notation for methyl-oxo-phenyl-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]imino-λ6-sulfane?
The canonical SMILES for methyl-oxo-phenyl-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]imino-λ6-sulfane is CS(=O)(=Nc1ccc(-c2cc(C(F)(F)F)on2)cc1)c1ccccc1.
What is the InChIKey of methyl-oxo-phenyl-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]imino-λ6-sulfane?
The InChIKey is MFZSMZYHGNCCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2S/c1-25(23,14-5-3-2-4-6-14)22-13-9-7-12(8-10-13)15-11-16(24-21-15)17(18,19)20/h2-11H,1H3.
What are the key properties of methyl-oxo-phenyl-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]imino-λ6-sulfane?
methyl-oxo-phenyl-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]imino-λ6-sulfane has a molecular weight of 366.36 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-oxo-phenyl-[4-[5-(trifluoromethyl)-1,2-oxazol-3-yl]phenyl]imino-λ6-sulfane is sourced from PubChem (CID 155459565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).