2-(2-phenylethyl)-5-[4-(trifluoromethoxy)anilino]-1,2,4-thiadiazol-3-one

C17H14F3N3O2S — CID 50924713

IUPAC2-(2-phenylethyl)-5-[4-(trifluoromethoxy)anilino]-1,2,4-thiadiazol-3-one
SMILESO=c1nc(Nc2ccc(OC(F)(F)F)cc2)sn1CCc1ccccc1
InChIInChI=1S/C17H14F3N3O2S/c18-17(19,20)25-14-8-6-13(7-9-14)21-15-22-16(24)23(26-15)11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,21,22,24)
InChIKeyLKOHEZNWJKGELG-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.19
Rot. Bonds6

About 2-(2-phenylethyl)-5-[4-(trifluoromethoxy)anilino]-1,2,4-thiadiazol-3-one

2-(2-phenylethyl)-5-[4-(trifluoromethoxy)anilino]-1,2,4-thiadiazol-3-one (PubChem CID 50924713) has the molecular formula C17H14F3N3O2S and a molecular weight of 381.38 g/mol. Its IUPAC name is 2-(2-phenylethyl)-5-[4-(trifluoromethoxy)anilino]-1,2,4-thiadiazol-3-one.

Molecular Properties

Compound Name2-(2-phenylethyl)-5-[4-(trifluoromethoxy)anilino]-1,2,4-thiadiazol-3-one
PubChem CID50924713
Molecular FormulaC17H14F3N3O2S
Molecular Weight381.38 g/mol
Exact Mass381.08
IUPAC Name2-(2-phenylethyl)-5-[4-(trifluoromethoxy)anilino]-1,2,4-thiadiazol-3-one
SMILESO=c1nc(Nc2ccc(OC(F)(F)F)cc2)sn1CCc1ccccc1
InChIInChI=1S/C17H14F3N3O2S/c18-17(19,20)25-14-8-6-13(7-9-14)21-15-22-16(24)23(26-15)11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,21,22,24)
InChIKeyLKOHEZNWJKGELG-UHFFFAOYSA-N
XLogP4.19
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(1,1-difluoroethoxy)anilino]-2-[(3-fluorophenyl)methyl]-1,2,4-thiadiazol-3-one
CID 123213632
1-(2-phenylethyl)-4-(trifluoromethoxy)benzene
CID 91341581
1-benzyl-3-methyl-6-[4-(trifluoromethoxy)anilino]pyrimidine-2,4-dione
CID 3656678
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
2-(3-phenylpropanoylamino)-N-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
CID 84551102
2,6-diphenyl-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine
CID 11531564
5-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxylic acid
CID 64630070
N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 16886954
2-[4-(trifluoromethoxy)anilino]naphthalene-1,4-dione
CID 118948623
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-phenylpropanoate
CID 7958308
2-(3-phenylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111024907
6-tert-butyl-3-[4-(trifluoromethoxy)anilino]-4H-1,2,4-triazin-5-one
CID 135561109

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylethyl)-5-[4-(trifluoromethoxy)anilino]-1,2,4-thiadiazol-3-one?
The IUPAC name of 2-(2-phenylethyl)-5-[4-(trifluoromethoxy)anilino]-1,2,4-thiadiazol-3-one (CID 50924713) is 2-(2-phenylethyl)-5-[4-(trifluoromethoxy)anilino]-1,2,4-thiadiazol-3-one.
What is the SMILES notation for 2-(2-phenylethyl)-5-[4-(trifluoromethoxy)anilino]-1,2,4-thiadiazol-3-one?
The canonical SMILES for 2-(2-phenylethyl)-5-[4-(trifluoromethoxy)anilino]-1,2,4-thiadiazol-3-one is O=c1nc(Nc2ccc(OC(F)(F)F)cc2)sn1CCc1ccccc1.
What is the InChIKey of 2-(2-phenylethyl)-5-[4-(trifluoromethoxy)anilino]-1,2,4-thiadiazol-3-one?
The InChIKey is LKOHEZNWJKGELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S/c18-17(19,20)25-14-8-6-13(7-9-14)21-15-22-16(24)23(26-15)11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,21,22,24).
What are the key properties of 2-(2-phenylethyl)-5-[4-(trifluoromethoxy)anilino]-1,2,4-thiadiazol-3-one?
2-(2-phenylethyl)-5-[4-(trifluoromethoxy)anilino]-1,2,4-thiadiazol-3-one has a molecular weight of 381.38 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylethyl)-5-[4-(trifluoromethoxy)anilino]-1,2,4-thiadiazol-3-one is sourced from PubChem (CID 50924713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).