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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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).