[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-4-carboxylate

C16H12FN3O2S — CID 90606655

IUPAC[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-4-carboxylate
SMILESO=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1ccncc1
InChIInChI=1S/C16H12FN3O2S/c17-11-1-2-13-14(7-11)23-16(19-13)20-8-12(9-20)22-15(21)10-3-5-18-6-4-10/h1-7,12H,8-9H2
InChIKeySBCHPPFUVVEOAO-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.88
Rot. Bonds3

About [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-4-carboxylate

[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-4-carboxylate (PubChem CID 90606655) 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-4-carboxylate.

Molecular Properties

Compound Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-4-carboxylate
PubChem CID90606655
Molecular FormulaC16H12FN3O2S
Molecular Weight329.36 g/mol
Exact Mass329.06
IUPAC Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-4-carboxylate
SMILESO=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1ccncc1
InChIInChI=1S/C16H12FN3O2S/c17-11-1-2-13-14(7-11)23-16(19-13)20-8-12(9-20)22-15(21)10-3-5-18-6-4-10/h1-7,12H,8-9H2
InChIKeySBCHPPFUVVEOAO-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

Analyze [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-4-carboxylate?
The IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-4-carboxylate (CID 90606655) is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-4-carboxylate.
What is the SMILES notation for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-4-carboxylate?
The canonical SMILES for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-4-carboxylate is O=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1ccncc1.
What is the InChIKey of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-4-carboxylate?
The InChIKey is SBCHPPFUVVEOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O2S/c17-11-1-2-13-14(7-11)23-16(19-13)20-8-12(9-20)22-15(21)10-3-5-18-6-4-10/h1-7,12H,8-9H2.
What are the key properties of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-4-carboxylate?
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-4-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-4-carboxylate is sourced from PubChem (CID 90606655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).