[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate

C23H24FN3O5S2 — CID 90606664

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

[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (PubChem CID 90606664) has the molecular formula C23H24FN3O5S2 and a molecular weight of 505.59 g/mol. Its IUPAC name is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.

Molecular Properties

• Compound Name: [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
• PubChem CID: 90606664
• Molecular Formula: C23H24FN3O5S2
• Molecular Weight: 505.59 g/mol
• Exact Mass: 505.11
• IUPAC Name: [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
• SMILES: CC1CN(S(=O)(=O)c2ccc(C(=O)OC3CN(c4nc5ccc(F)cc5s4)C3)cc2)CC(C)O1
• InChI: InChI=1S/C23H24FN3O5S2/c1-14-10-27(11-15(2)31-14)34(29,30)19-6-3-16(4-7-19)22(28)32-18-12-26(13-18)23-25-20-8-5-17(24)9-21(20)33-23/h3-9,14-15,18H,10-13H2,1-2H3
• InChIKey: KXRDVIFZZKKNQB-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 89.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.59
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?

The IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate (CID 90606664) is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate.

What is the SMILES notation for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?

The canonical SMILES for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is CC1CN(S(=O)(=O)c2ccc(C(=O)OC3CN(c4nc5ccc(F)cc5s4)C3)cc2)CC(C)O1.

What is the InChIKey of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?

The InChIKey is KXRDVIFZZKKNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O5S2/c1-14-10-27(11-15(2)31-14)34(29,30)19-6-3-16(4-7-19)22(28)32-18-12-26(13-18)23-25-20-8-5-17(24)9-21(20)33-23/h3-9,14-15,18H,10-13H2,1-2H3.

What are the key properties of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate?

[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate has a molecular weight of 505.59 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate is sourced from PubChem (CID 90606664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).