1,3-benzothiazol-6-yl-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]methanone

C17H12F3N3O2S — CID 146080704

IUPAC1,3-benzothiazol-6-yl-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]methanone
SMILESO=C(c1ccc2ncsc2c1)N1CC(Oc2ccnc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H12F3N3O2S/c18-17(19,20)15-6-11(3-4-21-15)25-12-7-23(8-12)16(24)10-1-2-13-14(5-10)26-9-22-13/h1-6,9,12H,7-8H2
InChIKeyHLBKBQFXLLCICG-UHFFFAOYSA-N
MW379.36 g/mol
LogP3.61
Rot. Bonds3

About 1,3-benzothiazol-6-yl-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]methanone

1,3-benzothiazol-6-yl-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]methanone (PubChem CID 146080704) has the molecular formula C17H12F3N3O2S and a molecular weight of 379.36 g/mol. Its IUPAC name is 1,3-benzothiazol-6-yl-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzothiazol-6-yl-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]methanone
PubChem CID146080704
Molecular FormulaC17H12F3N3O2S
Molecular Weight379.36 g/mol
Exact Mass379.06
IUPAC Name1,3-benzothiazol-6-yl-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]methanone
SMILESO=C(c1ccc2ncsc2c1)N1CC(Oc2ccnc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H12F3N3O2S/c18-17(19,20)15-6-11(3-4-21-15)25-12-7-23(8-12)16(24)10-1-2-13-14(5-10)26-9-22-13/h1-6,9,12H,7-8H2
InChIKeyHLBKBQFXLLCICG-UHFFFAOYSA-N
XLogP3.61
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-6-yl-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]methanone?
The IUPAC name of 1,3-benzothiazol-6-yl-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]methanone (CID 146080704) is 1,3-benzothiazol-6-yl-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzothiazol-6-yl-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]methanone?
The canonical SMILES for 1,3-benzothiazol-6-yl-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]methanone is O=C(c1ccc2ncsc2c1)N1CC(Oc2ccnc(C(F)(F)F)c2)C1.
What is the InChIKey of 1,3-benzothiazol-6-yl-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]methanone?
The InChIKey is HLBKBQFXLLCICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2S/c18-17(19,20)15-6-11(3-4-21-15)25-12-7-23(8-12)16(24)10-1-2-13-14(5-10)26-9-22-13/h1-6,9,12H,7-8H2.
What are the key properties of 1,3-benzothiazol-6-yl-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]methanone?
1,3-benzothiazol-6-yl-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]methanone has a molecular weight of 379.36 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-6-yl-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]methanone is sourced from PubChem (CID 146080704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).