3-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-benzoxazol-2-one

C15H11F3N2O2S — CID 46573091

IUPAC3-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H11F3N2O2S/c16-15(17,18)10-5-6-13(19-9-10)23-8-7-20-11-3-1-2-4-12(11)22-14(20)21/h1-6,9H,7-8H2
InChIKeyZUSQXZVEISCDFK-UHFFFAOYSA-N
MW340.33 g/mol
LogP3.80
Rot. Bonds4

About 3-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-benzoxazol-2-one

3-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-benzoxazol-2-one (PubChem CID 46573091) has the molecular formula C15H11F3N2O2S and a molecular weight of 340.33 g/mol. Its IUPAC name is 3-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-benzoxazol-2-one
PubChem CID46573091
Molecular FormulaC15H11F3N2O2S
Molecular Weight340.33 g/mol
Exact Mass340.05
IUPAC Name3-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-benzoxazol-2-one
SMILESO=c1oc2ccccc2n1CCSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H11F3N2O2S/c16-15(17,18)10-5-6-13(19-9-10)23-8-7-20-11-3-1-2-4-12(11)22-14(20)21/h1-6,9H,7-8H2
InChIKeyZUSQXZVEISCDFK-UHFFFAOYSA-N
XLogP3.80
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]ethyl]-1,3-benzoxazol-2-one
CID 33268212
6-methyl-2-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 33301147
3-[[4-(trifluoromethyl)phenyl]methyl]-1,3-benzoxazol-2-one
CID 2744505
3-[2-(4-amino-3-fluorophenyl)sulfanylethyl]-1,3-benzoxazol-2-one
CID 79131198
3-(2-oxo-1,3-benzoxazol-3-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 27990436
3-[2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanylethyl]-1,3-benzoxazol-2-one
CID 33295585
3-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,3-benzoxazol-2-one
CID 33276220
3-[2-(3-hydroxypropylsulfanyl)ethyl]-1,3-benzoxazol-2-one
CID 66114976
N-[amino-[4-(trifluoromethyl)phenyl]methylidene]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 2746517
[4-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55444882
3-[2-(1-cyclopropyltetrazol-5-yl)sulfanylethyl]-1,3-benzoxazol-2-one
CID 46573150
2-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethoxy]ethanol
CID 61075891

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-benzoxazol-2-one (CID 46573091) is 3-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-benzoxazol-2-one is O=c1oc2ccccc2n1CCSc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is ZUSQXZVEISCDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O2S/c16-15(17,18)10-5-6-13(19-9-10)23-8-7-20-11-3-1-2-4-12(11)22-14(20)21/h1-6,9H,7-8H2.
What are the key properties of 3-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-benzoxazol-2-one?
3-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 340.33 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 46573091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).