2,3,6-trifluoro-4-[6-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]phenol

C20H19F3N2O3S — CID 162757597

IUPAC2,3,6-trifluoro-4-[6-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]phenol
SMILESCc1nc(COCC(C)(C)O)sc1-c1cccc(-c2cc(F)c(O)c(F)c2F)n1
InChIInChI=1S/C20H19F3N2O3S/c1-10-19(29-15(24-10)8-28-9-20(2,3)27)14-6-4-5-13(25-14)11-7-12(21)18(26)17(23)16(11)22/h4-7,26-27H,8-9H2,1-3H3
InChIKeyPXYJVIZBMLSKKE-UHFFFAOYSA-N
MW424.44 g/mol
LogP4.59
Rot. Bonds6

About 2,3,6-trifluoro-4-[6-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]phenol

2,3,6-trifluoro-4-[6-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]phenol (PubChem CID 162757597) has the molecular formula C20H19F3N2O3S and a molecular weight of 424.44 g/mol. Its IUPAC name is 2,3,6-trifluoro-4-[6-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]phenol.

Molecular Properties

Compound Name2,3,6-trifluoro-4-[6-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]phenol
PubChem CID162757597
Molecular FormulaC20H19F3N2O3S
Molecular Weight424.44 g/mol
Exact Mass424.11
IUPAC Name2,3,6-trifluoro-4-[6-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]phenol
SMILESCc1nc(COCC(C)(C)O)sc1-c1cccc(-c2cc(F)c(O)c(F)c2F)n1
InChIInChI=1S/C20H19F3N2O3S/c1-10-19(29-15(24-10)8-28-9-20(2,3)27)14-6-4-5-13(25-14)11-7-12(21)18(26)17(23)16(11)22/h4-7,26-27H,8-9H2,1-3H3
InChIKeyPXYJVIZBMLSKKE-UHFFFAOYSA-N
XLogP4.59
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,6-trifluoro-4-[6-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]phenol?
The IUPAC name of 2,3,6-trifluoro-4-[6-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]phenol (CID 162757597) is 2,3,6-trifluoro-4-[6-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]phenol.
What is the SMILES notation for 2,3,6-trifluoro-4-[6-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]phenol?
The canonical SMILES for 2,3,6-trifluoro-4-[6-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]phenol is Cc1nc(COCC(C)(C)O)sc1-c1cccc(-c2cc(F)c(O)c(F)c2F)n1.
What is the InChIKey of 2,3,6-trifluoro-4-[6-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]phenol?
The InChIKey is PXYJVIZBMLSKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O3S/c1-10-19(29-15(24-10)8-28-9-20(2,3)27)14-6-4-5-13(25-14)11-7-12(21)18(26)17(23)16(11)22/h4-7,26-27H,8-9H2,1-3H3.
What are the key properties of 2,3,6-trifluoro-4-[6-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]phenol?
2,3,6-trifluoro-4-[6-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]phenol has a molecular weight of 424.44 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trifluoro-4-[6-[2-[(2-hydroxy-2-methylpropoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-2-pyridinyl]phenol is sourced from PubChem (CID 162757597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).