1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

C17H10ClF3N2O2S — CID 5173035

IUPAC1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESO=C(CSc1ccc(C(F)(F)F)cn1)c1cc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C17H10ClF3N2O2S/c18-12-4-1-10(2-5-12)13-7-15(25-23-13)14(24)9-26-16-6-3-11(8-22-16)17(19,20)21/h1-8H,9H2
InChIKeyLQGRFJTZNMCCQC-UHFFFAOYSA-N
MW398.79 g/mol
LogP5.38
Rot. Bonds5

About 1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (PubChem CID 5173035) has the molecular formula C17H10ClF3N2O2S and a molecular weight of 398.79 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
PubChem CID5173035
Molecular FormulaC17H10ClF3N2O2S
Molecular Weight398.79 g/mol
Exact Mass398.01
IUPAC Name1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESO=C(CSc1ccc(C(F)(F)F)cn1)c1cc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C17H10ClF3N2O2S/c18-12-4-1-10(2-5-12)13-7-15(25-23-13)14(24)9-26-16-6-3-11(8-22-16)17(19,20)21/h1-8H,9H2
InChIKeyLQGRFJTZNMCCQC-UHFFFAOYSA-N
XLogP5.38
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.79
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The IUPAC name of 1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (CID 5173035) is 1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The canonical SMILES for 1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is O=C(CSc1ccc(C(F)(F)F)cn1)c1cc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The InChIKey is LQGRFJTZNMCCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N2O2S/c18-12-4-1-10(2-5-12)13-7-15(25-23-13)14(24)9-26-16-6-3-11(8-22-16)17(19,20)21/h1-8H,9H2.
What are the key properties of 1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone has a molecular weight of 398.79 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is sourced from PubChem (CID 5173035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).