2,3,6-trifluoro-4-[4-[4-methyl-2-(pyridazin-3-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol

C18H11F3N4O2S2 — CID 162757759

IUPAC2,3,6-trifluoro-4-[4-[4-methyl-2-(pyridazin-3-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol
SMILESCc1nc(COc2cccnn2)sc1-c1csc(-c2cc(F)c(O)c(F)c2F)n1
InChIInChI=1S/C18H11F3N4O2S2/c1-8-17(29-13(23-8)6-27-12-3-2-4-22-25-12)11-7-28-18(24-11)9-5-10(19)16(26)15(21)14(9)20/h2-5,7,26H,6H2,1H3
InChIKeyPUEMREWOSZWVFD-UHFFFAOYSA-N
MW436.44 g/mol
LogP4.73
Rot. Bonds5

About 2,3,6-trifluoro-4-[4-[4-methyl-2-(pyridazin-3-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol

2,3,6-trifluoro-4-[4-[4-methyl-2-(pyridazin-3-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol (PubChem CID 162757759) has the molecular formula C18H11F3N4O2S2 and a molecular weight of 436.44 g/mol. Its IUPAC name is 2,3,6-trifluoro-4-[4-[4-methyl-2-(pyridazin-3-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol.

Molecular Properties

Compound Name2,3,6-trifluoro-4-[4-[4-methyl-2-(pyridazin-3-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol
PubChem CID162757759
Molecular FormulaC18H11F3N4O2S2
Molecular Weight436.44 g/mol
Exact Mass436.03
IUPAC Name2,3,6-trifluoro-4-[4-[4-methyl-2-(pyridazin-3-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol
SMILESCc1nc(COc2cccnn2)sc1-c1csc(-c2cc(F)c(O)c(F)c2F)n1
InChIInChI=1S/C18H11F3N4O2S2/c1-8-17(29-13(23-8)6-27-12-3-2-4-22-25-12)11-7-28-18(24-11)9-5-10(19)16(26)15(21)14(9)20/h2-5,7,26H,6H2,1H3
InChIKeyPUEMREWOSZWVFD-UHFFFAOYSA-N
XLogP4.73
TPSA81.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[4-[4-methyl-2-(pyridazin-3-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol?
The IUPAC name of 2,3,6-trifluoro-4-[4-[4-methyl-2-(pyridazin-3-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol (CID 162757759) is 2,3,6-trifluoro-4-[4-[4-methyl-2-(pyridazin-3-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol.
What is the SMILES notation for 2,3,6-trifluoro-4-[4-[4-methyl-2-(pyridazin-3-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol?
The canonical SMILES for 2,3,6-trifluoro-4-[4-[4-methyl-2-(pyridazin-3-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol is Cc1nc(COc2cccnn2)sc1-c1csc(-c2cc(F)c(O)c(F)c2F)n1.
What is the InChIKey of 2,3,6-trifluoro-4-[4-[4-methyl-2-(pyridazin-3-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol?
The InChIKey is PUEMREWOSZWVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4O2S2/c1-8-17(29-13(23-8)6-27-12-3-2-4-22-25-12)11-7-28-18(24-11)9-5-10(19)16(26)15(21)14(9)20/h2-5,7,26H,6H2,1H3.
What are the key properties of 2,3,6-trifluoro-4-[4-[4-methyl-2-(pyridazin-3-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol?
2,3,6-trifluoro-4-[4-[4-methyl-2-(pyridazin-3-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol has a molecular weight of 436.44 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trifluoro-4-[4-[4-methyl-2-(pyridazin-3-yloxymethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]phenol is sourced from PubChem (CID 162757759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).