[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,4,5-triethoxybenzoate

C23H25FN2O5S — CID 90606563

IUPAC[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)OC2CN(c3nc4ccc(F)cc4s3)C2)cc(OCC)c1OCC
InChIInChI=1S/C23H25FN2O5S/c1-4-28-18-9-14(10-19(29-5-2)21(18)30-6-3)22(27)31-16-12-26(13-16)23-25-17-8-7-15(24)11-20(17)32-23/h7-11,16H,4-6,12-13H2,1-3H3
InChIKeyOMAZOXSLKYQFHH-UHFFFAOYSA-N
MW460.53 g/mol
LogP4.68
Rot. Bonds9

About [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,4,5-triethoxybenzoate

[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,4,5-triethoxybenzoate (PubChem CID 90606563) has the molecular formula C23H25FN2O5S and a molecular weight of 460.53 g/mol. Its IUPAC name is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,4,5-triethoxybenzoate.

Molecular Properties

Compound Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,4,5-triethoxybenzoate
PubChem CID90606563
Molecular FormulaC23H25FN2O5S
Molecular Weight460.53 g/mol
Exact Mass460.15
IUPAC Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,4,5-triethoxybenzoate
SMILESCCOc1cc(C(=O)OC2CN(c3nc4ccc(F)cc4s3)C2)cc(OCC)c1OCC
InChIInChI=1S/C23H25FN2O5S/c1-4-28-18-9-14(10-19(29-5-2)21(18)30-6-3)22(27)31-16-12-26(13-16)23-25-17-8-7-15(24)11-20(17)32-23/h7-11,16H,4-6,12-13H2,1-3H3
InChIKeyOMAZOXSLKYQFHH-UHFFFAOYSA-N
XLogP4.68
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[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] 3-butoxybenzoate
CID 90606673
[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] 4-(diethylsulfamoyl)benzoate
CID 90606623
[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] 2,4-dimethoxybenzoate
CID 90606557
[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] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 90606664
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-[butyl(ethyl)sulfamoyl]benzoate
CID 90606685
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 90606624
[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

Frequently Asked Questions

What is the IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,4,5-triethoxybenzoate?
The IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,4,5-triethoxybenzoate (CID 90606563) is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,4,5-triethoxybenzoate.
What is the SMILES notation for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,4,5-triethoxybenzoate?
The canonical SMILES for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,4,5-triethoxybenzoate is CCOc1cc(C(=O)OC2CN(c3nc4ccc(F)cc4s3)C2)cc(OCC)c1OCC.
What is the InChIKey of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,4,5-triethoxybenzoate?
The InChIKey is OMAZOXSLKYQFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O5S/c1-4-28-18-9-14(10-19(29-5-2)21(18)30-6-3)22(27)31-16-12-26(13-16)23-25-17-8-7-15(24)11-20(17)32-23/h7-11,16H,4-6,12-13H2,1-3H3.
What are the key properties of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,4,5-triethoxybenzoate?
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,4,5-triethoxybenzoate has a molecular weight of 460.53 g/mol, XLogP of 4.68, 9 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] 3,4,5-triethoxybenzoate is sourced from PubChem (CID 90606563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).