6-[4-(azetidin-1-yl)butoxy]-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole

C21H21F3N2OS — CID 22313966

IUPAC6-[4-(azetidin-1-yl)butoxy]-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole
SMILESFC(F)(F)c1ccc(-c2nsc3cc(OCCCCN4CCC4)ccc23)cc1
InChIInChI=1S/C21H21F3N2OS/c22-21(23,24)16-6-4-15(5-7-16)20-18-9-8-17(14-19(18)28-25-20)27-13-2-1-10-26-11-3-12-26/h4-9,14H,1-3,10-13H2
InChIKeyMORVGHKRLHHCOL-UHFFFAOYSA-N
MW406.47 g/mol
LogP5.85
Rot. Bonds7

About 6-[4-(azetidin-1-yl)butoxy]-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole

6-[4-(azetidin-1-yl)butoxy]-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole (PubChem CID 22313966) has the molecular formula C21H21F3N2OS and a molecular weight of 406.47 g/mol. Its IUPAC name is 6-[4-(azetidin-1-yl)butoxy]-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole.

Molecular Properties

Compound Name6-[4-(azetidin-1-yl)butoxy]-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole
PubChem CID22313966
Molecular FormulaC21H21F3N2OS
Molecular Weight406.47 g/mol
Exact Mass406.13
IUPAC Name6-[4-(azetidin-1-yl)butoxy]-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole
SMILESFC(F)(F)c1ccc(-c2nsc3cc(OCCCCN4CCC4)ccc23)cc1
InChIInChI=1S/C21H21F3N2OS/c22-21(23,24)16-6-4-15(5-7-16)20-18-9-8-17(14-19(18)28-25-20)27-13-2-1-10-26-11-3-12-26/h4-9,14H,1-3,10-13H2
InChIKeyMORVGHKRLHHCOL-UHFFFAOYSA-N
XLogP5.85
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.47
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(azetidin-1-yl)butoxy]-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole?
The IUPAC name of 6-[4-(azetidin-1-yl)butoxy]-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole (CID 22313966) is 6-[4-(azetidin-1-yl)butoxy]-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole.
What is the SMILES notation for 6-[4-(azetidin-1-yl)butoxy]-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole?
The canonical SMILES for 6-[4-(azetidin-1-yl)butoxy]-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole is FC(F)(F)c1ccc(-c2nsc3cc(OCCCCN4CCC4)ccc23)cc1.
What is the InChIKey of 6-[4-(azetidin-1-yl)butoxy]-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole?
The InChIKey is MORVGHKRLHHCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2OS/c22-21(23,24)16-6-4-15(5-7-16)20-18-9-8-17(14-19(18)28-25-20)27-13-2-1-10-26-11-3-12-26/h4-9,14H,1-3,10-13H2.
What are the key properties of 6-[4-(azetidin-1-yl)butoxy]-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole?
6-[4-(azetidin-1-yl)butoxy]-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole has a molecular weight of 406.47 g/mol, XLogP of 5.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(azetidin-1-yl)butoxy]-3-[4-(trifluoromethyl)phenyl]-1,2-benzothiazole is sourced from PubChem (CID 22313966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).