[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2-(2-methoxyphenoxy)acetate

C20H17F3N2O4S — CID 71800407

IUPAC[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2-(2-methoxyphenoxy)acetate
SMILESCOc1ccccc1OCC(=O)OC1CN(c2nc3c(C(F)(F)F)cccc3s2)C1
InChIInChI=1S/C20H17F3N2O4S/c1-27-14-6-2-3-7-15(14)28-11-17(26)29-12-9-25(10-12)19-24-18-13(20(21,22)23)5-4-8-16(18)30-19/h2-8,12H,9-11H2,1H3
InChIKeyLYCDWWHGJXPYJG-UHFFFAOYSA-N
MW438.43 g/mol
LogP4.13
Rot. Bonds6

About [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2-(2-methoxyphenoxy)acetate

[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2-(2-methoxyphenoxy)acetate (PubChem CID 71800407) has the molecular formula C20H17F3N2O4S and a molecular weight of 438.43 g/mol. Its IUPAC name is [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2-(2-methoxyphenoxy)acetate.

Molecular Properties

Compound Name[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2-(2-methoxyphenoxy)acetate
PubChem CID71800407
Molecular FormulaC20H17F3N2O4S
Molecular Weight438.43 g/mol
Exact Mass438.09
IUPAC Name[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2-(2-methoxyphenoxy)acetate
SMILESCOc1ccccc1OCC(=O)OC1CN(c2nc3c(C(F)(F)F)cccc3s2)C1
InChIInChI=1S/C20H17F3N2O4S/c1-27-14-6-2-3-7-15(14)28-11-17(26)29-12-9-25(10-12)19-24-18-13(20(21,22)23)5-4-8-16(18)30-19/h2-8,12H,9-11H2,1H3
InChIKeyLYCDWWHGJXPYJG-UHFFFAOYSA-N
XLogP4.13
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,3-diphenylpropanoate
CID 90606386
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-naphthalen-2-ylacetate
CID 90606497
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-2-carboxylate
CID 90606419
N-methoxy-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxamide
CID 71786180
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(4-fluorophenyl)sulfanylbutanoate
CID 90606475
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(trifluoromethyl)benzoate
CID 90606809
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenylbutanoate
CID 90606383
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dimethoxybenzoate
CID 90606327
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] (E)-3-phenylprop-2-enoate
CID 90606357
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 90606397
N-cyclopentyl-1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidine-3-carboxamide
CID 71786153
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-naphthalen-2-yloxyacetate
CID 90606598

Frequently Asked Questions

What is the IUPAC name of [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2-(2-methoxyphenoxy)acetate?
The IUPAC name of [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2-(2-methoxyphenoxy)acetate (CID 71800407) is [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2-(2-methoxyphenoxy)acetate.
What is the SMILES notation for [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2-(2-methoxyphenoxy)acetate?
The canonical SMILES for [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2-(2-methoxyphenoxy)acetate is COc1ccccc1OCC(=O)OC1CN(c2nc3c(C(F)(F)F)cccc3s2)C1.
What is the InChIKey of [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2-(2-methoxyphenoxy)acetate?
The InChIKey is LYCDWWHGJXPYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4S/c1-27-14-6-2-3-7-15(14)28-11-17(26)29-12-9-25(10-12)19-24-18-13(20(21,22)23)5-4-8-16(18)30-19/h2-8,12H,9-11H2,1H3.
What are the key properties of [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2-(2-methoxyphenoxy)acetate?
[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2-(2-methoxyphenoxy)acetate has a molecular weight of 438.43 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2-(2-methoxyphenoxy)acetate is sourced from PubChem (CID 71800407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).