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

C16H12FN3O2S — CID 71796030

IUPAC[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-3-carboxylate
SMILESO=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1cccnc1
InChIInChI=1S/C16H12FN3O2S/c17-11-3-4-13-14(6-11)23-16(19-13)20-8-12(9-20)22-15(21)10-2-1-5-18-7-10/h1-7,12H,8-9H2
InChIKeyXZNWINNUSCRQMS-UHFFFAOYSA-N
MW329.36 g/mol
LogP2.88
Rot. Bonds3

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

[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-3-carboxylate (PubChem CID 71796030) 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-3-carboxylate.

Molecular Properties

Compound Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-3-carboxylate
PubChem CID71796030
Molecular FormulaC16H12FN3O2S
Molecular Weight329.36 g/mol
Exact Mass329.06
IUPAC Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-3-carboxylate
SMILESO=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1cccnc1
InChIInChI=1S/C16H12FN3O2S/c17-11-3-4-13-14(6-11)23-16(19-13)20-8-12(9-20)22-15(21)10-2-1-5-18-7-10/h1-7,12H,8-9H2
InChIKeyXZNWINNUSCRQMS-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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Related Compounds

[2-[(6-Methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate
CID 4784466
1-(6-Fluorobenzo[d]thiazol-2-yl)azetidin-3-yl 2-(methylthio)benzoate
CID 71796027
1-(6-Fluorobenzo[d]thiazol-2-yl)azetidin-3-yl 4-acetylbenzoate
CID 71796034
1-(4-(Trifluoromethyl)benzo[d]thiazol-2-yl)azetidin-3-yl pyrazine-2-carboxylate
CID 71800413
1-(benzo[d]thiazol-2-yl)azetidin-3-yl 1H-indole-3-carboxylate
CID 71796068
1-(4-Methylbenzo[d]thiazol-2-yl)azetidin-3-yl 2-methoxynicotinate
CID 71800380
1-(6-Fluorobenzo[d]thiazol-2-yl)azetidin-3-yl 2,6-difluorobenzoate
CID 71796020
[1-Butyl-3-(5-fluoro-1,3-benzothiazol-2-yl)-3-oxidoimidazolidin-3-ium-4-yl] 3-iodopyridine-4-carboxylate
CID 21414447
methyl 6-[[5-(3,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carboxylate
CID 24772302
[1-Butyl-3-(5-fluoro-1,3-benzothiazol-2-yl)-2-oxoimidazolidin-4-yl] 3-iodopyridine-4-carboxylate
CID 68121794
methyl 6-[[5-(2,4-difluoro-N-methylanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]pyridine-3-carboxylate
CID 87813299
Ethyl 2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 167224581

Frequently Asked Questions

What is the IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-3-carboxylate?
The IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-3-carboxylate (CID 71796030) is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-3-carboxylate.
What is the SMILES notation for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-3-carboxylate?
The canonical SMILES for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-3-carboxylate is O=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1cccnc1.
What is the InChIKey of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-3-carboxylate?
The InChIKey is XZNWINNUSCRQMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O2S/c17-11-3-4-13-14(6-11)23-16(19-13)20-8-12(9-20)22-15(21)10-2-1-5-18-7-10/h1-7,12H,8-9H2.
What are the key properties of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-3-carboxylate?
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-3-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-3-carboxylate is sourced from PubChem (CID 71796030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).