2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole

C15H11F3N2O2S2 — CID 90268351

IUPAC2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
SMILESCCSc1cccnc1-c1nc2cc(S(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C15H11F3N2O2S2/c1-2-23-12-4-3-7-19-13(12)14-20-10-8-9(5-6-11(10)22-14)24(21)15(16,17)18/h3-8H,2H2,1H3
InChIKeyPWGUWSAOFLZUSN-UHFFFAOYSA-N
MW372.39 g/mol
LogP4.63
Rot. Bonds4

About 2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole

2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole (PubChem CID 90268351) has the molecular formula C15H11F3N2O2S2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
PubChem CID90268351
Molecular FormulaC15H11F3N2O2S2
Molecular Weight372.39 g/mol
Exact Mass372.02
IUPAC Name2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
SMILESCCSc1cccnc1-c1nc2cc(S(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C15H11F3N2O2S2/c1-2-23-12-4-3-7-19-13(12)14-20-10-8-9(5-6-11(10)22-14)24(21)15(16,17)18/h3-8H,2H2,1H3
InChIKeyPWGUWSAOFLZUSN-UHFFFAOYSA-N
XLogP4.63
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-(3-ethylsulfanyl-2-pyridinyl)-1,3-benzoxazol-5-yl]sulfanyl]-N-(trifluoromethyl)hydroxylamine
CID 144676962
2-(3-ethylsulfonyl-5-prop-1-en-2-yl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
CID 178157397
2-(3-ethylsulfonyl-5-ethynyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
CID 178157387
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-1,3-benzoxazole-5-thiol
CID 162612422
2-(2-ethylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 118128168
tert-butyl 5-ethylsulfanyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxylate
CID 142396864
1-[5-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfinyl)-1,3-benzoxazol-2-yl]-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile
CID 178157418
2-(3-chloro-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 129048569
2-(4-ethylsulfinylphenyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 118035627
6-chloro-2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 76955661
3-(3-ethylsulfanyl-2-pyridinyl)-1H-pyridazin-6-one
CID 129177659
2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)pyrimidine
CID 130471642

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole (CID 90268351) is 2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole is CCSc1cccnc1-c1nc2cc(S(=O)C(F)(F)F)ccc2o1.
What is the InChIKey of 2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole?
The InChIKey is PWGUWSAOFLZUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O2S2/c1-2-23-12-4-3-7-19-13(12)14-20-10-8-9(5-6-11(10)22-14)24(21)15(16,17)18/h3-8H,2H2,1H3.
What are the key properties of 2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole?
2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole has a molecular weight of 372.39 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole is sourced from PubChem (CID 90268351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).