3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-ethylsulfanyl-2-pyridinyl)-1,2-oxazole

C18H12F6N2OS — CID 145389692

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-ethylsulfanyl-2-pyridinyl)-1,2-oxazole
SMILESCCSc1cccnc1-c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1
InChIInChI=1S/C18H12F6N2OS/c1-2-28-15-4-3-5-25-16(15)14-9-13(26-27-14)10-6-11(17(19,20)21)8-12(7-10)18(22,23)24/h3-9H,2H2,1H3
InChIKeyDELYFMFDWSMAIO-UHFFFAOYSA-N
MW418.36 g/mol
LogP6.55
Rot. Bonds4

About 3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-ethylsulfanyl-2-pyridinyl)-1,2-oxazole

3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-ethylsulfanyl-2-pyridinyl)-1,2-oxazole (PubChem CID 145389692) has the molecular formula C18H12F6N2OS and a molecular weight of 418.36 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-ethylsulfanyl-2-pyridinyl)-1,2-oxazole.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-ethylsulfanyl-2-pyridinyl)-1,2-oxazole
PubChem CID145389692
Molecular FormulaC18H12F6N2OS
Molecular Weight418.36 g/mol
Exact Mass418.06
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-ethylsulfanyl-2-pyridinyl)-1,2-oxazole
SMILESCCSc1cccnc1-c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1
InChIInChI=1S/C18H12F6N2OS/c1-2-28-15-4-3-5-25-16(15)14-9-13(26-27-14)10-6-11(17(19,20)21)8-12(7-10)18(22,23)24/h3-9H,2H2,1H3
InChIKeyDELYFMFDWSMAIO-UHFFFAOYSA-N
XLogP6.55
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.36
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-ethylsulfanyl-2-pyridinyl)-1,2-oxazole?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-ethylsulfanyl-2-pyridinyl)-1,2-oxazole (CID 145389692) is 3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-ethylsulfanyl-2-pyridinyl)-1,2-oxazole.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-ethylsulfanyl-2-pyridinyl)-1,2-oxazole?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-ethylsulfanyl-2-pyridinyl)-1,2-oxazole is CCSc1cccnc1-c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-ethylsulfanyl-2-pyridinyl)-1,2-oxazole?
The InChIKey is DELYFMFDWSMAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N2OS/c1-2-28-15-4-3-5-25-16(15)14-9-13(26-27-14)10-6-11(17(19,20)21)8-12(7-10)18(22,23)24/h3-9H,2H2,1H3.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-ethylsulfanyl-2-pyridinyl)-1,2-oxazole?
3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-ethylsulfanyl-2-pyridinyl)-1,2-oxazole has a molecular weight of 418.36 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-5-(3-ethylsulfanyl-2-pyridinyl)-1,2-oxazole is sourced from PubChem (CID 145389692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).