2-(6-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine

C14H9BrF3N3OS — CID 126574537

IUPAC2-(6-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
SMILESCCSc1ccc(Br)nc1-c1nc2cc(C(F)(F)F)cnc2o1
InChIInChI=1S/C14H9BrF3N3OS/c1-2-23-9-3-4-10(15)21-11(9)13-20-8-5-7(14(16,17)18)6-19-12(8)22-13/h3-6H,2H2,1H3
InChIKeyIWYRUUGPIDZLAV-UHFFFAOYSA-N
MW404.21 g/mol
LogP5.18
Rot. Bonds3

About 2-(6-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine

2-(6-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine (PubChem CID 126574537) has the molecular formula C14H9BrF3N3OS and a molecular weight of 404.21 g/mol. Its IUPAC name is 2-(6-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Name2-(6-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
PubChem CID126574537
Molecular FormulaC14H9BrF3N3OS
Molecular Weight404.21 g/mol
Exact Mass402.96
IUPAC Name2-(6-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
SMILESCCSc1ccc(Br)nc1-c1nc2cc(C(F)(F)F)cnc2o1
InChIInChI=1S/C14H9BrF3N3OS/c1-2-23-9-3-4-10(15)21-11(9)13-20-8-5-7(14(16,17)18)6-19-12(8)22-13/h3-6H,2H2,1H3
InChIKeyIWYRUUGPIDZLAV-UHFFFAOYSA-N
XLogP5.18
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.21
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine?
The IUPAC name of 2-(6-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine (CID 126574537) is 2-(6-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine.
What is the SMILES notation for 2-(6-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine?
The canonical SMILES for 2-(6-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine is CCSc1ccc(Br)nc1-c1nc2cc(C(F)(F)F)cnc2o1.
What is the InChIKey of 2-(6-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine?
The InChIKey is IWYRUUGPIDZLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF3N3OS/c1-2-23-9-3-4-10(15)21-11(9)13-20-8-5-7(14(16,17)18)6-19-12(8)22-13/h3-6H,2H2,1H3.
What are the key properties of 2-(6-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine?
2-(6-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine has a molecular weight of 404.21 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 126574537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).