2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-1,3-benzoxazole-5-thiol

C15H11F3N2OS2 — CID 162612422

IUPAC2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-1,3-benzoxazole-5-thiol
SMILESCCSc1cc(C(F)(F)F)cnc1-c1nc2cc(S)ccc2o1
InChIInChI=1S/C15H11F3N2OS2/c1-2-23-12-5-8(15(16,17)18)7-19-13(12)14-20-10-6-9(22)3-4-11(10)21-14/h3-7,22H,2H2,1H3
InChIKeyHNPWMIABOBLZNK-UHFFFAOYSA-N
MW356.39 g/mol
LogP5.31
Rot. Bonds3

About 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-1,3-benzoxazole-5-thiol

2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-1,3-benzoxazole-5-thiol (PubChem CID 162612422) has the molecular formula C15H11F3N2OS2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-1,3-benzoxazole-5-thiol.

Molecular Properties

Compound Name2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-1,3-benzoxazole-5-thiol
PubChem CID162612422
Molecular FormulaC15H11F3N2OS2
Molecular Weight356.39 g/mol
Exact Mass356.03
IUPAC Name2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-1,3-benzoxazole-5-thiol
SMILESCCSc1cc(C(F)(F)F)cnc1-c1nc2cc(S)ccc2o1
InChIInChI=1S/C15H11F3N2OS2/c1-2-23-12-5-8(15(16,17)18)7-19-13(12)14-20-10-6-9(22)3-4-11(10)21-14/h3-7,22H,2H2,1H3
InChIKeyHNPWMIABOBLZNK-UHFFFAOYSA-N
XLogP5.31
TPSA38.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.39
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-1,3-benzoxazole-5-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-ethylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 118128168
2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
CID 90268351
2-(3-ethylsulfanyl-5-methyl-2-pyridinyl)-3-methylimidazo[4,5-b]pyridine-6-thiol;2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridine-6-thiol
CID 160561559
2-(6-bromo-3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
CID 126574537
tert-butyl 5-ethylsulfanyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxylate
CID 142396864
N-[[2-(3-ethylsulfanyl-2-pyridinyl)-1,3-benzoxazol-5-yl]sulfanyl]-N-(trifluoromethyl)hydroxylamine
CID 144676962
3-ethyl-2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 134524965
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-methyl-[1,3]thiazolo[5,4-b]pyridine
CID 90275810
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3,6-dimethylimidazo[4,5-b]pyridine
CID 90275803
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)-1H-benzimidazole
CID 162572356
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-5-(fluoromethyl)-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine
CID 151748736
7-bromo-2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[1,2-a]pyridine
CID 118973263

Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-1,3-benzoxazole-5-thiol?
The IUPAC name of 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-1,3-benzoxazole-5-thiol (CID 162612422) is 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-1,3-benzoxazole-5-thiol.
What is the SMILES notation for 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-1,3-benzoxazole-5-thiol?
The canonical SMILES for 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-1,3-benzoxazole-5-thiol is CCSc1cc(C(F)(F)F)cnc1-c1nc2cc(S)ccc2o1.
What is the InChIKey of 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-1,3-benzoxazole-5-thiol?
The InChIKey is HNPWMIABOBLZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2OS2/c1-2-23-12-5-8(15(16,17)18)7-19-13(12)14-20-10-6-9(22)3-4-11(10)21-14/h3-7,22H,2H2,1H3.
What are the key properties of 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-1,3-benzoxazole-5-thiol?
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-1,3-benzoxazole-5-thiol has a molecular weight of 356.39 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-1,3-benzoxazole-5-thiol is sourced from PubChem (CID 162612422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).