5-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-(trifluoromethylsulfonylmethyl)phenol

C20H19F3N2O3S2 — CID 153092198

IUPAC5-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-(trifluoromethylsulfonylmethyl)phenol
SMILESCC(C)(C)c1cc(-c2nc(-c3ccc(CS(=O)(=O)C(F)(F)F)c(O)c3)cs2)ccn1
InChIInChI=1S/C20H19F3N2O3S2/c1-19(2,3)17-9-13(6-7-24-17)18-25-15(10-29-18)12-4-5-14(16(26)8-12)11-30(27,28)20(21,22)23/h4-10,26H,11H2,1-3H3
InChIKeyVPJQZMMTESZQFC-UHFFFAOYSA-N
MW456.51 g/mol
LogP5.31
Rot. Bonds4

About 5-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-(trifluoromethylsulfonylmethyl)phenol

5-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-(trifluoromethylsulfonylmethyl)phenol (PubChem CID 153092198) has the molecular formula C20H19F3N2O3S2 and a molecular weight of 456.51 g/mol. Its IUPAC name is 5-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-(trifluoromethylsulfonylmethyl)phenol.

Molecular Properties

Compound Name5-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-(trifluoromethylsulfonylmethyl)phenol
PubChem CID153092198
Molecular FormulaC20H19F3N2O3S2
Molecular Weight456.51 g/mol
Exact Mass456.08
IUPAC Name5-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-(trifluoromethylsulfonylmethyl)phenol
SMILESCC(C)(C)c1cc(-c2nc(-c3ccc(CS(=O)(=O)C(F)(F)F)c(O)c3)cs2)ccn1
InChIInChI=1S/C20H19F3N2O3S2/c1-19(2,3)17-9-13(6-7-24-17)18-25-15(10-29-18)12-4-5-14(16(26)8-12)11-30(27,28)20(21,22)23/h4-10,26H,11H2,1-3H3
InChIKeyVPJQZMMTESZQFC-UHFFFAOYSA-N
XLogP5.31
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-(trifluoromethylsulfonylmethyl)phenol?
The IUPAC name of 5-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-(trifluoromethylsulfonylmethyl)phenol (CID 153092198) is 5-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-(trifluoromethylsulfonylmethyl)phenol.
What is the SMILES notation for 5-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-(trifluoromethylsulfonylmethyl)phenol?
The canonical SMILES for 5-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-(trifluoromethylsulfonylmethyl)phenol is CC(C)(C)c1cc(-c2nc(-c3ccc(CS(=O)(=O)C(F)(F)F)c(O)c3)cs2)ccn1.
What is the InChIKey of 5-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-(trifluoromethylsulfonylmethyl)phenol?
The InChIKey is VPJQZMMTESZQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3S2/c1-19(2,3)17-9-13(6-7-24-17)18-25-15(10-29-18)12-4-5-14(16(26)8-12)11-30(27,28)20(21,22)23/h4-10,26H,11H2,1-3H3.
What are the key properties of 5-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-(trifluoromethylsulfonylmethyl)phenol?
5-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-(trifluoromethylsulfonylmethyl)phenol has a molecular weight of 456.51 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-tert-butyl-4-pyridinyl)-1,3-thiazol-4-yl]-2-(trifluoromethylsulfonylmethyl)phenol is sourced from PubChem (CID 153092198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).