[2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-4-pyridin-4-yl-1,3-thiazol-5-yl]methanol

C17H14F3N3O3S2 — CID 164587647

IUPAC[2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-4-pyridin-4-yl-1,3-thiazol-5-yl]methanol
SMILESCS(=O)(=O)c1ccc(Nc2nc(-c3ccncc3)c(CO)s2)cc1C(F)(F)F
InChIInChI=1S/C17H14F3N3O3S2/c1-28(25,26)14-3-2-11(8-12(14)17(18,19)20)22-16-23-15(13(9-24)27-16)10-4-6-21-7-5-10/h2-8,24H,9H2,1H3,(H,22,23)
InChIKeyCYQXMRZJPJUVOG-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.86
Rot. Bonds5

About [2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-4-pyridin-4-yl-1,3-thiazol-5-yl]methanol

[2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-4-pyridin-4-yl-1,3-thiazol-5-yl]methanol (PubChem CID 164587647) has the molecular formula C17H14F3N3O3S2 and a molecular weight of 429.45 g/mol. Its IUPAC name is [2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-4-pyridin-4-yl-1,3-thiazol-5-yl]methanol.

Molecular Properties

Compound Name[2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-4-pyridin-4-yl-1,3-thiazol-5-yl]methanol
PubChem CID164587647
Molecular FormulaC17H14F3N3O3S2
Molecular Weight429.45 g/mol
Exact Mass429.04
IUPAC Name[2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-4-pyridin-4-yl-1,3-thiazol-5-yl]methanol
SMILESCS(=O)(=O)c1ccc(Nc2nc(-c3ccncc3)c(CO)s2)cc1C(F)(F)F
InChIInChI=1S/C17H14F3N3O3S2/c1-28(25,26)14-3-2-11(8-12(14)17(18,19)20)22-16-23-15(13(9-24)27-16)10-4-6-21-7-5-10/h2-8,24H,9H2,1H3,(H,22,23)
InChIKeyCYQXMRZJPJUVOG-UHFFFAOYSA-N
XLogP3.86
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-4-pyridin-4-yl-1,3-thiazol-5-yl]methanol?
The IUPAC name of [2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-4-pyridin-4-yl-1,3-thiazol-5-yl]methanol (CID 164587647) is [2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-4-pyridin-4-yl-1,3-thiazol-5-yl]methanol.
What is the SMILES notation for [2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-4-pyridin-4-yl-1,3-thiazol-5-yl]methanol?
The canonical SMILES for [2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-4-pyridin-4-yl-1,3-thiazol-5-yl]methanol is CS(=O)(=O)c1ccc(Nc2nc(-c3ccncc3)c(CO)s2)cc1C(F)(F)F.
What is the InChIKey of [2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-4-pyridin-4-yl-1,3-thiazol-5-yl]methanol?
The InChIKey is CYQXMRZJPJUVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3S2/c1-28(25,26)14-3-2-11(8-12(14)17(18,19)20)22-16-23-15(13(9-24)27-16)10-4-6-21-7-5-10/h2-8,24H,9H2,1H3,(H,22,23).
What are the key properties of [2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-4-pyridin-4-yl-1,3-thiazol-5-yl]methanol?
[2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-4-pyridin-4-yl-1,3-thiazol-5-yl]methanol has a molecular weight of 429.45 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-methylsulfonyl-3-(trifluoromethyl)anilino]-4-pyridin-4-yl-1,3-thiazol-5-yl]methanol is sourced from PubChem (CID 164587647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).