5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,4-oxathiazole

C16H12F3NO2S — CID 12562703

IUPAC5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,4-oxathiazole
SMILESCOc1ccc(C2=NSC(c3ccccc3)(C(F)(F)F)O2)cc1
InChIInChI=1S/C16H12F3NO2S/c1-21-13-9-7-11(8-10-13)14-20-23-15(22-14,16(17,18)19)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyXVCHNGROJTXIHW-UHFFFAOYSA-N
MW339.34 g/mol
LogP4.54
Rot. Bonds3

About 5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,4-oxathiazole

5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,4-oxathiazole (PubChem CID 12562703) has the molecular formula C16H12F3NO2S and a molecular weight of 339.34 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,4-oxathiazole.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,4-oxathiazole
PubChem CID12562703
Molecular FormulaC16H12F3NO2S
Molecular Weight339.34 g/mol
Exact Mass339.05
IUPAC Name5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,4-oxathiazole
SMILESCOc1ccc(C2=NSC(c3ccccc3)(C(F)(F)F)O2)cc1
InChIInChI=1S/C16H12F3NO2S/c1-21-13-9-7-11(8-10-13)14-20-23-15(22-14,16(17,18)19)12-5-3-2-4-6-12/h2-10H,1H3
InChIKeyXVCHNGROJTXIHW-UHFFFAOYSA-N
XLogP4.54
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-benzyl-3-(4-methoxyphenyl)-1,4,2-dioxazole
CID 71561839
(5S)-5-benzyl-3-(4-methoxyphenyl)-1,4,2-dioxazole
CID 71561840
(S,E)-2-Methyl-N-(2,2,2-trifluoro-1-(4-(4,4,4-trifluorobutoxy) phenyl)ethylidene)propane-2-sulfinamide
CID 117719625
2-(4-methoxyphenyl)-6-(2-methylphenyl)-4,4-bis(trifluoromethyl)-4H-1,3,5-oxadiazine
CID 6624599
1-(Trifluoromethoxy)-4-[[4-(trifluoromethoxy)phenyl]methoxymethyl]benzene
CID 91163693
3,5-Bis(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 280881
6,7,8,9,10-Pentafluoro-3-(4-methoxyphenyl)-8-pentafluorophenoxy-1,4-dioxa-2-azaspiro[4.5]deca-2,6,9-triene
CID 129748676
(NE,R)-2-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]propane-2-sulfinamide
CID 135077951
(NE,S)-2-methyl-N-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethylidene]propane-2-sulfinamide
CID 135078550
(5S)-5-fluoro-6-(4-methoxyphenyl)-2-phenyl-5,6-dihydro-4H-1,3-oxazine
CID 154714726
1-[(Z)-1-(1,1-difluoroprop-2-enoxy)-2-(4-methoxyphenyl)ethenyl]-4-methoxybenzene
CID 162419475
5-(4-Methoxyphenyl)-3-phenyl-4,5-dihydro-isoxazole
CID 10800861

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,4-oxathiazole?
The IUPAC name of 5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,4-oxathiazole (CID 12562703) is 5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,4-oxathiazole.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,4-oxathiazole?
The canonical SMILES for 5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,4-oxathiazole is COc1ccc(C2=NSC(c3ccccc3)(C(F)(F)F)O2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,4-oxathiazole?
The InChIKey is XVCHNGROJTXIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO2S/c1-21-13-9-7-11(8-10-13)14-20-23-15(22-14,16(17,18)19)12-5-3-2-4-6-12/h2-10H,1H3.
What are the key properties of 5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,4-oxathiazole?
5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,4-oxathiazole has a molecular weight of 339.34 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-phenyl-2-(trifluoromethyl)-1,3,4-oxathiazole is sourced from PubChem (CID 12562703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).