[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenoxypropanoate

C19H17FN2O3S — CID 90606596

IUPAC[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenoxypropanoate
SMILESCC(Oc1ccccc1)C(=O)OC1CN(c2nc3ccc(F)cc3s2)C1
InChIInChI=1S/C19H17FN2O3S/c1-12(24-14-5-3-2-4-6-14)18(23)25-15-10-22(11-15)19-21-16-8-7-13(20)9-17(16)26-19/h2-9,12,15H,10-11H2,1H3
InChIKeyAGQXCOMETOVAAL-UHFFFAOYSA-N
MW372.42 g/mol
LogP3.63
Rot. Bonds5

About [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenoxypropanoate

[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenoxypropanoate (PubChem CID 90606596) has the molecular formula C19H17FN2O3S and a molecular weight of 372.42 g/mol. Its IUPAC name is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenoxypropanoate.

Molecular Properties

Compound Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenoxypropanoate
PubChem CID90606596
Molecular FormulaC19H17FN2O3S
Molecular Weight372.42 g/mol
Exact Mass372.09
IUPAC Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenoxypropanoate
SMILESCC(Oc1ccccc1)C(=O)OC1CN(c2nc3ccc(F)cc3s2)C1
InChIInChI=1S/C19H17FN2O3S/c1-12(24-14-5-3-2-4-6-14)18(23)25-15-10-22(11-15)19-21-16-8-7-13(20)9-17(16)26-19/h2-9,12,15H,10-11H2,1H3
InChIKeyAGQXCOMETOVAAL-UHFFFAOYSA-N
XLogP3.63
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] cyclopropanecarboxylate
CID 90606531
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate
CID 90606658
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-naphthalen-2-yloxyacetate
CID 90606598
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-butoxybenzoate
CID 90606673
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-bromobenzoate
CID 90606572
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dimethoxybenzoate
CID 90606557
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,5-dichlorothiophene-3-carboxylate
CID 90606670
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-nitrothiophene-2-carboxylate
CID 90606662
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-ethylsulfanylbenzoate
CID 90606698
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dichlorobenzoate
CID 90606575
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-chlorophenyl)acetate
CID 90606614
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,4,5-triethoxybenzoate
CID 90606563

Frequently Asked Questions

What is the IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenoxypropanoate?
The IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenoxypropanoate (CID 90606596) is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenoxypropanoate.
What is the SMILES notation for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenoxypropanoate?
The canonical SMILES for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenoxypropanoate is CC(Oc1ccccc1)C(=O)OC1CN(c2nc3ccc(F)cc3s2)C1.
What is the InChIKey of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenoxypropanoate?
The InChIKey is AGQXCOMETOVAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3S/c1-12(24-14-5-3-2-4-6-14)18(23)25-15-10-22(11-15)19-21-16-8-7-13(20)9-17(16)26-19/h2-9,12,15H,10-11H2,1H3.
What are the key properties of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenoxypropanoate?
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenoxypropanoate has a molecular weight of 372.42 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenoxypropanoate is sourced from PubChem (CID 90606596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).