2-(4-phenoxyphenyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-1,3-thiazole

C22H15F3N2OS2 — CID 146291329

IUPAC2-(4-phenoxyphenyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-1,3-thiazole
SMILESFC(F)(F)c1cc(SCc2cnc(-c3ccc(Oc4ccccc4)cc3)s2)ccn1
InChIInChI=1S/C22H15F3N2OS2/c23-22(24,25)20-12-18(10-11-26-20)29-14-19-13-27-21(30-19)15-6-8-17(9-7-15)28-16-4-2-1-3-5-16/h1-13H,14H2
InChIKeyYYJHYTIINUTMMZ-UHFFFAOYSA-N
MW444.50 g/mol
LogP7.31
Rot. Bonds6

About 2-(4-phenoxyphenyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-1,3-thiazole

2-(4-phenoxyphenyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-1,3-thiazole (PubChem CID 146291329) has the molecular formula C22H15F3N2OS2 and a molecular weight of 444.50 g/mol. Its IUPAC name is 2-(4-phenoxyphenyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(4-phenoxyphenyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-1,3-thiazole
PubChem CID146291329
Molecular FormulaC22H15F3N2OS2
Molecular Weight444.50 g/mol
Exact Mass444.06
IUPAC Name2-(4-phenoxyphenyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-1,3-thiazole
SMILESFC(F)(F)c1cc(SCc2cnc(-c3ccc(Oc4ccccc4)cc3)s2)ccn1
InChIInChI=1S/C22H15F3N2OS2/c23-22(24,25)20-12-18(10-11-26-20)29-14-19-13-27-21(30-19)15-6-8-17(9-7-15)28-16-4-2-1-3-5-16/h1-13H,14H2
InChIKeyYYJHYTIINUTMMZ-UHFFFAOYSA-N
XLogP7.31
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxyphenyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-1,3-thiazole?
The IUPAC name of 2-(4-phenoxyphenyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-1,3-thiazole (CID 146291329) is 2-(4-phenoxyphenyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-1,3-thiazole.
What is the SMILES notation for 2-(4-phenoxyphenyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-1,3-thiazole?
The canonical SMILES for 2-(4-phenoxyphenyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-1,3-thiazole is FC(F)(F)c1cc(SCc2cnc(-c3ccc(Oc4ccccc4)cc3)s2)ccn1.
What is the InChIKey of 2-(4-phenoxyphenyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-1,3-thiazole?
The InChIKey is YYJHYTIINUTMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2OS2/c23-22(24,25)20-12-18(10-11-26-20)29-14-19-13-27-21(30-19)15-6-8-17(9-7-15)28-16-4-2-1-3-5-16/h1-13H,14H2.
What are the key properties of 2-(4-phenoxyphenyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-1,3-thiazole?
2-(4-phenoxyphenyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-1,3-thiazole has a molecular weight of 444.50 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxyphenyl)-5-[[2-(trifluoromethyl)-4-pyridinyl]sulfanylmethyl]-1,3-thiazole is sourced from PubChem (CID 146291329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).