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

C16H12FN3O2S — CID 90606657

IUPAC[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-2-carboxylate
SMILESO=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1ccccn1
InChIInChI=1S/C16H12FN3O2S/c17-10-4-5-12-14(7-10)23-16(19-12)20-8-11(9-20)22-15(21)13-3-1-2-6-18-13/h1-7,11H,8-9H2
InChIKeyYEKXOWUDITUEAT-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.88
Rot. Bonds3

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

[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-2-carboxylate (PubChem CID 90606657) has the molecular formula C16H12FN3O2S and a molecular weight of 329.36 g/mol. Its IUPAC name is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-2-carboxylate
PubChem CID90606657
Molecular FormulaC16H12FN3O2S
Molecular Weight329.36 g/mol
Exact Mass329.06
IUPAC Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-2-carboxylate
SMILESO=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1ccccn1
InChIInChI=1S/C16H12FN3O2S/c17-10-4-5-12-14(7-10)23-16(19-12)20-8-11(9-20)22-15(21)13-3-1-2-6-18-13/h1-7,11H,8-9H2
InChIKeyYEKXOWUDITUEAT-UHFFFAOYSA-N
XLogP2.88
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-2-carboxylate?
The IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-2-carboxylate (CID 90606657) is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-2-carboxylate.
What is the SMILES notation for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-2-carboxylate?
The canonical SMILES for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-2-carboxylate is O=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1ccccn1.
What is the InChIKey of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-2-carboxylate?
The InChIKey is YEKXOWUDITUEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O2S/c17-10-4-5-12-14(7-10)23-16(19-12)20-8-11(9-20)22-15(21)13-3-1-2-6-18-13/h1-7,11H,8-9H2.
What are the key properties of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-2-carboxylate?
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-2-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 2.88, 3 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] pyridine-2-carboxylate is sourced from PubChem (CID 90606657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).