[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(trifluoromethyl)benzoate

C18H13F3N2O2S — CID 90606809

IUPAC[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(trifluoromethyl)benzoate
SMILESO=C(OC1CN(c2nc3ccccc3s2)C1)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H13F3N2O2S/c19-18(20,21)13-6-2-1-5-12(13)16(24)25-11-9-23(10-11)17-22-14-7-3-4-8-15(14)26-17/h1-8,11H,9-10H2
InChIKeyGXRQFLNFFRSYAB-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.36
Rot. Bonds3

About [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(trifluoromethyl)benzoate

[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(trifluoromethyl)benzoate (PubChem CID 90606809) has the molecular formula C18H13F3N2O2S and a molecular weight of 378.38 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(trifluoromethyl)benzoate
PubChem CID90606809
Molecular FormulaC18H13F3N2O2S
Molecular Weight378.38 g/mol
Exact Mass378.06
IUPAC Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(trifluoromethyl)benzoate
SMILESO=C(OC1CN(c2nc3ccccc3s2)C1)c1ccccc1C(F)(F)F
InChIInChI=1S/C18H13F3N2O2S/c19-18(20,21)13-6-2-1-5-12(13)16(24)25-11-9-23(10-11)17-22-14-7-3-4-8-15(14)26-17/h1-8,11H,9-10H2
InChIKeyGXRQFLNFFRSYAB-UHFFFAOYSA-N
XLogP4.36
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] naphthalene-1-carboxylate
CID 90606812
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 90606752
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 3-methoxynaphthalene-2-carboxylate
CID 90606907
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,1,3-benzothiadiazole-5-carboxylate
CID 71796047
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1,5-dimethylpyrazole-3-carboxylate
CID 90606956
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 71796080
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-ethylpyrazole-3-carboxylate
CID 71796087
[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2-(2-methoxyphenoxy)acetate
CID 71800407
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,5-dichlorothiophene-3-carboxylate
CID 90606670
cyclopentyl 2-(trifluoromethyl)benzoate
CID 599391
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-chlorophenyl)sulfanylacetate
CID 90606914
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dichlorobenzoate
CID 90606575

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(trifluoromethyl)benzoate?
The IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(trifluoromethyl)benzoate (CID 90606809) is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(trifluoromethyl)benzoate.
What is the SMILES notation for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(trifluoromethyl)benzoate?
The canonical SMILES for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(trifluoromethyl)benzoate is O=C(OC1CN(c2nc3ccccc3s2)C1)c1ccccc1C(F)(F)F.
What is the InChIKey of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(trifluoromethyl)benzoate?
The InChIKey is GXRQFLNFFRSYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2S/c19-18(20,21)13-6-2-1-5-12(13)16(24)25-11-9-23(10-11)17-22-14-7-3-4-8-15(14)26-17/h1-8,11H,9-10H2.
What are the key properties of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(trifluoromethyl)benzoate?
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(trifluoromethyl)benzoate has a molecular weight of 378.38 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 90606809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).