N-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1-bis(methylsulfanyl)methanimine

C21H15F9N2OS2 — CID 143570358

IUPACN-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1-bis(methylsulfanyl)methanimine
SMILESCSC(=Nc1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1)SC
InChIInChI=1S/C21H15F9N2OS2/c1-34-17(35-2)31-15-5-3-11(4-6-15)16-10-18(33-32-16,21(28,29)30)12-7-13(19(22,23)24)9-14(8-12)20(25,26)27/h3-9H,10H2,1-2H3
InChIKeyRCHVBVDBGSZPPE-UHFFFAOYSA-N
MW546.48 g/mol
LogP8.02
Rot. Bonds3

About N-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1-bis(methylsulfanyl)methanimine

N-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1-bis(methylsulfanyl)methanimine (PubChem CID 143570358) has the molecular formula C21H15F9N2OS2 and a molecular weight of 546.48 g/mol. Its IUPAC name is N-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1-bis(methylsulfanyl)methanimine.

Molecular Properties

Compound NameN-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1-bis(methylsulfanyl)methanimine
PubChem CID143570358
Molecular FormulaC21H15F9N2OS2
Molecular Weight546.48 g/mol
Exact Mass546.05
IUPAC NameN-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1-bis(methylsulfanyl)methanimine
SMILESCSC(=Nc1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1)SC
InChIInChI=1S/C21H15F9N2OS2/c1-34-17(35-2)31-15-5-3-11(4-6-15)16-10-18(33-32-16,21(28,29)30)12-7-13(19(22,23)24)9-14(8-12)20(25,26)27/h3-9H,10H2,1-2H3
InChIKeyRCHVBVDBGSZPPE-UHFFFAOYSA-N
XLogP8.02
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.48
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1-bis(methylsulfanyl)methanimine?
The IUPAC name of N-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1-bis(methylsulfanyl)methanimine (CID 143570358) is N-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1-bis(methylsulfanyl)methanimine.
What is the SMILES notation for N-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1-bis(methylsulfanyl)methanimine?
The canonical SMILES for N-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1-bis(methylsulfanyl)methanimine is CSC(=Nc1ccc(C2=NOC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1)SC.
What is the InChIKey of N-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1-bis(methylsulfanyl)methanimine?
The InChIKey is RCHVBVDBGSZPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F9N2OS2/c1-34-17(35-2)31-15-5-3-11(4-6-15)16-10-18(33-32-16,21(28,29)30)12-7-13(19(22,23)24)9-14(8-12)20(25,26)27/h3-9H,10H2,1-2H3.
What are the key properties of N-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1-bis(methylsulfanyl)methanimine?
N-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1-bis(methylsulfanyl)methanimine has a molecular weight of 546.48 g/mol, XLogP of 8.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]-1,1-bis(methylsulfanyl)methanimine is sourced from PubChem (CID 143570358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).