S-[5-(trifluoromethyl)-2-pyridinyl] 5-methyl-3-phenyl-1,2-oxazole-4-carbothioate

C17H11F3N2O2S — CID 2744989

IUPACS-[5-(trifluoromethyl)-2-pyridinyl] 5-methyl-3-phenyl-1,2-oxazole-4-carbothioate
SMILESCc1onc(-c2ccccc2)c1C(=O)Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H11F3N2O2S/c1-10-14(15(22-24-10)11-5-3-2-4-6-11)16(23)25-13-8-7-12(9-21-13)17(18,19)20/h2-9H,1H3
InChIKeyDKNSVDFEUVGFEN-UHFFFAOYSA-N
MW364.35 g/mol
LogP5.00
Rot. Bonds3

About S-[5-(trifluoromethyl)-2-pyridinyl] 5-methyl-3-phenyl-1,2-oxazole-4-carbothioate

S-[5-(trifluoromethyl)-2-pyridinyl] 5-methyl-3-phenyl-1,2-oxazole-4-carbothioate (PubChem CID 2744989) has the molecular formula C17H11F3N2O2S and a molecular weight of 364.35 g/mol. Its IUPAC name is S-[5-(trifluoromethyl)-2-pyridinyl] 5-methyl-3-phenyl-1,2-oxazole-4-carbothioate.

Molecular Properties

Compound NameS-[5-(trifluoromethyl)-2-pyridinyl] 5-methyl-3-phenyl-1,2-oxazole-4-carbothioate
PubChem CID2744989
Molecular FormulaC17H11F3N2O2S
Molecular Weight364.35 g/mol
Exact Mass364.05
IUPAC NameS-[5-(trifluoromethyl)-2-pyridinyl] 5-methyl-3-phenyl-1,2-oxazole-4-carbothioate
SMILESCc1onc(-c2ccccc2)c1C(=O)Sc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C17H11F3N2O2S/c1-10-14(15(22-24-10)11-5-3-2-4-6-11)16(23)25-13-8-7-12(9-21-13)17(18,19)20/h2-9H,1H3
InChIKeyDKNSVDFEUVGFEN-UHFFFAOYSA-N
XLogP5.00
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[5-(trifluoromethyl)-2-pyridinyl] 5-methyl-3-phenyl-1,2-oxazole-4-carbothioate?
The IUPAC name of S-[5-(trifluoromethyl)-2-pyridinyl] 5-methyl-3-phenyl-1,2-oxazole-4-carbothioate (CID 2744989) is S-[5-(trifluoromethyl)-2-pyridinyl] 5-methyl-3-phenyl-1,2-oxazole-4-carbothioate.
What is the SMILES notation for S-[5-(trifluoromethyl)-2-pyridinyl] 5-methyl-3-phenyl-1,2-oxazole-4-carbothioate?
The canonical SMILES for S-[5-(trifluoromethyl)-2-pyridinyl] 5-methyl-3-phenyl-1,2-oxazole-4-carbothioate is Cc1onc(-c2ccccc2)c1C(=O)Sc1ccc(C(F)(F)F)cn1.
What is the InChIKey of S-[5-(trifluoromethyl)-2-pyridinyl] 5-methyl-3-phenyl-1,2-oxazole-4-carbothioate?
The InChIKey is DKNSVDFEUVGFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O2S/c1-10-14(15(22-24-10)11-5-3-2-4-6-11)16(23)25-13-8-7-12(9-21-13)17(18,19)20/h2-9H,1H3.
What are the key properties of S-[5-(trifluoromethyl)-2-pyridinyl] 5-methyl-3-phenyl-1,2-oxazole-4-carbothioate?
S-[5-(trifluoromethyl)-2-pyridinyl] 5-methyl-3-phenyl-1,2-oxazole-4-carbothioate has a molecular weight of 364.35 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-(trifluoromethyl)-2-pyridinyl] 5-methyl-3-phenyl-1,2-oxazole-4-carbothioate is sourced from PubChem (CID 2744989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).