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

C16H11F5N2OS — CID 118554999

IUPAC2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole
SMILESCCSc1cccnc1-c1nc2cc(C(F)(F)C(F)(F)F)ccc2o1
InChIInChI=1S/C16H11F5N2OS/c1-2-25-12-4-3-7-22-13(12)14-23-10-8-9(5-6-11(10)24-14)15(17,18)16(19,20)21/h3-8H,2H2,1H3
InChIKeySXPSDMDGOBUFLN-UHFFFAOYSA-N
MW374.33 g/mol
LogP5.66
Rot. Bonds4

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

2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole (PubChem CID 118554999) has the molecular formula C16H11F5N2OS and a molecular weight of 374.33 g/mol. Its IUPAC name is 2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole
PubChem CID118554999
Molecular FormulaC16H11F5N2OS
Molecular Weight374.33 g/mol
Exact Mass374.05
IUPAC Name2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole
SMILESCCSc1cccnc1-c1nc2cc(C(F)(F)C(F)(F)F)ccc2o1
InChIInChI=1S/C16H11F5N2OS/c1-2-25-12-4-3-7-22-13(12)14-23-10-8-9(5-6-11(10)24-14)15(17,18)16(19,20)21/h3-8H,2H2,1H3
InChIKeySXPSDMDGOBUFLN-UHFFFAOYSA-N
XLogP5.66
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.33
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole (CID 118554999) is 2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole is CCSc1cccnc1-c1nc2cc(C(F)(F)C(F)(F)F)ccc2o1.
What is the InChIKey of 2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole?
The InChIKey is SXPSDMDGOBUFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N2OS/c1-2-25-12-4-3-7-22-13(12)14-23-10-8-9(5-6-11(10)24-14)15(17,18)16(19,20)21/h3-8H,2H2,1H3.
What are the key properties of 2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole?
2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole has a molecular weight of 374.33 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanyl-2-pyridinyl)-5-(1,1,2,2,2-pentafluoroethyl)-1,3-benzoxazole is sourced from PubChem (CID 118554999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).