2-(3-propan-2-ylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole

C16H13F3N2OS — CID 66879860

IUPAC2-(3-propan-2-ylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCC(C)Sc1cnccc1-c1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C16H13F3N2OS/c1-9(2)23-14-8-20-6-5-11(14)15-21-12-7-10(16(17,18)19)3-4-13(12)22-15/h3-9H,1-2H3
InChIKeyMRSSDFZOSWFFEL-UHFFFAOYSA-N
MW338.35 g/mol
LogP5.41
Rot. Bonds3

About 2-(3-propan-2-ylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole

2-(3-propan-2-ylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole (PubChem CID 66879860) has the molecular formula C16H13F3N2OS and a molecular weight of 338.35 g/mol. Its IUPAC name is 2-(3-propan-2-ylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-propan-2-ylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
PubChem CID66879860
Molecular FormulaC16H13F3N2OS
Molecular Weight338.35 g/mol
Exact Mass338.07
IUPAC Name2-(3-propan-2-ylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
SMILESCC(C)Sc1cnccc1-c1nc2cc(C(F)(F)F)ccc2o1
InChIInChI=1S/C16H13F3N2OS/c1-9(2)23-14-8-20-6-5-11(14)15-21-12-7-10(16(17,18)19)3-4-13(12)22-15/h3-9H,1-2H3
InChIKeyMRSSDFZOSWFFEL-UHFFFAOYSA-N
XLogP5.41
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.35
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2E)-2-(1,3-benzoxazol-2-yl)-3-(pyridin-4-yl)prop-2-enenitrile
CID 5927487
6-Methyl-2-pyridin-2-yl-benzooxazole
CID 646454
N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-2-thiophen-2-ylacetamide
CID 889089
4-[4-(4-Fluoro-phenyl)-2-(4-methylsulfanyl-phenyl)-oxazol-5-yl]-pyridine
CID 21704177
2-(Pyridin-4-yl)-1,3-benzoxazole
CID 16804
Oxazosulfyl
CID 90258515
N-[2-(4-pyridinyl)-1,3-benzoxazol-5-yl]-2-thiophenecarboxamide
CID 714050
N-[[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methyl]pyridine-4-carboxamide
CID 71536111
2-(1,3-benzoxazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
CID 127028138
2-[(1E,3E)-4-pyridin-4-ylbuta-1,3-dienyl]-1,3-benzoxazole
CID 155553595
US10865384, Example 5a
CID 21704192
US10035777, Example 93
CID 118864301

Frequently Asked Questions

What is the IUPAC name of 2-(3-propan-2-ylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-propan-2-ylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole (CID 66879860) is 2-(3-propan-2-ylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-propan-2-ylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-propan-2-ylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole is CC(C)Sc1cnccc1-c1nc2cc(C(F)(F)F)ccc2o1.
What is the InChIKey of 2-(3-propan-2-ylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
The InChIKey is MRSSDFZOSWFFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2OS/c1-9(2)23-14-8-20-6-5-11(14)15-21-12-7-10(16(17,18)19)3-4-13(12)22-15/h3-9H,1-2H3.
What are the key properties of 2-(3-propan-2-ylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole?
2-(3-propan-2-ylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole has a molecular weight of 338.35 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-propan-2-ylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole is sourced from PubChem (CID 66879860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).