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

C21H21FN2O3S — CID 90606673

IUPAC[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-butoxybenzoate
SMILESCCCCOc1cccc(C(=O)OC2CN(c3nc4ccc(F)cc4s3)C2)c1
InChIInChI=1S/C21H21FN2O3S/c1-2-3-9-26-16-6-4-5-14(10-16)20(25)27-17-12-24(13-17)21-23-18-8-7-15(22)11-19(18)28-21/h4-8,10-11,17H,2-3,9,12-13H2,1H3
InChIKeyCQPVHFVMBSZVPA-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.66
Rot. Bonds7

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

[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-butoxybenzoate (PubChem CID 90606673) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-butoxybenzoate.

Molecular Properties

Compound Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-butoxybenzoate
PubChem CID90606673
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-butoxybenzoate
SMILESCCCCOc1cccc(C(=O)OC2CN(c3nc4ccc(F)cc4s3)C2)c1
InChIInChI=1S/C21H21FN2O3S/c1-2-3-9-26-16-6-4-5-14(10-16)20(25)27-17-12-24(13-17)21-23-18-8-7-15(22)11-19(18)28-21/h4-8,10-11,17H,2-3,9,12-13H2,1H3
InChIKeyCQPVHFVMBSZVPA-UHFFFAOYSA-N
XLogP4.66
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[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] 3,4,5-triethoxybenzoate
CID 90606563
[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-bromobenzoate
CID 90606572
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-naphthalen-2-yloxyacetate
CID 90606598
[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] 2,4-dimethoxybenzoate
CID 90606557
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenoxypropanoate
CID 90606596
[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] 2,5-dichlorothiophene-3-carboxylate
CID 90606670
5-(3-butoxyphenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 4627359
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 90606624

Frequently Asked Questions

What is the IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-butoxybenzoate?
The IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-butoxybenzoate (CID 90606673) is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-butoxybenzoate.
What is the SMILES notation for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-butoxybenzoate?
The canonical SMILES for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-butoxybenzoate is CCCCOc1cccc(C(=O)OC2CN(c3nc4ccc(F)cc4s3)C2)c1.
What is the InChIKey of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-butoxybenzoate?
The InChIKey is CQPVHFVMBSZVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-2-3-9-26-16-6-4-5-14(10-16)20(25)27-17-12-24(13-17)21-23-18-8-7-15(22)11-19(18)28-21/h4-8,10-11,17H,2-3,9,12-13H2,1H3.
What are the key properties of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-butoxybenzoate?
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-butoxybenzoate has a molecular weight of 400.48 g/mol, XLogP of 4.66, 7 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] 3-butoxybenzoate is sourced from PubChem (CID 90606673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).