2-pyridin-4-yl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazole

C23H13F3N4OS — CID 10433886

IUPAC2-pyridin-4-yl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazole
SMILESFC(F)(F)c1ccc(-c2cc(Oc3cccc4sc(-c5ccncc5)nc34)ncn2)cc1
InChIInChI=1S/C23H13F3N4OS/c24-23(25,26)16-6-4-14(5-7-16)17-12-20(29-13-28-17)31-18-2-1-3-19-21(18)30-22(32-19)15-8-10-27-11-9-15/h1-13H
InChIKeyLLHFITNUVPZNKZ-UHFFFAOYSA-N
MW450.45 g/mol
LogP6.63
Rot. Bonds4

About 2-pyridin-4-yl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazole

2-pyridin-4-yl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazole (PubChem CID 10433886) has the molecular formula C23H13F3N4OS and a molecular weight of 450.45 g/mol. Its IUPAC name is 2-pyridin-4-yl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazole.

Molecular Properties

Compound Name2-pyridin-4-yl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazole
PubChem CID10433886
Molecular FormulaC23H13F3N4OS
Molecular Weight450.45 g/mol
Exact Mass450.08
IUPAC Name2-pyridin-4-yl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazole
SMILESFC(F)(F)c1ccc(-c2cc(Oc3cccc4sc(-c5ccncc5)nc34)ncn2)cc1
InChIInChI=1S/C23H13F3N4OS/c24-23(25,26)16-6-4-14(5-7-16)17-12-20(29-13-28-17)31-18-2-1-3-19-21(18)30-22(32-19)15-8-10-27-11-9-15/h1-13H
InChIKeyLLHFITNUVPZNKZ-UHFFFAOYSA-N
XLogP6.63
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.45
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazole?
The IUPAC name of 2-pyridin-4-yl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazole (CID 10433886) is 2-pyridin-4-yl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazole.
What is the SMILES notation for 2-pyridin-4-yl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazole?
The canonical SMILES for 2-pyridin-4-yl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazole is FC(F)(F)c1ccc(-c2cc(Oc3cccc4sc(-c5ccncc5)nc34)ncn2)cc1.
What is the InChIKey of 2-pyridin-4-yl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazole?
The InChIKey is LLHFITNUVPZNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F3N4OS/c24-23(25,26)16-6-4-14(5-7-16)17-12-20(29-13-28-17)31-18-2-1-3-19-21(18)30-22(32-19)15-8-10-27-11-9-15/h1-13H.
What are the key properties of 2-pyridin-4-yl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazole?
2-pyridin-4-yl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazole has a molecular weight of 450.45 g/mol, XLogP of 6.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-4-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]oxy-1,3-benzothiazole is sourced from PubChem (CID 10433886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).