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

C19H17FN2O2S2 — CID 90606698

IUPAC[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-ethylsulfanylbenzoate
SMILESCCSc1cccc(C(=O)OC2CN(c3nc4ccc(F)cc4s3)C2)c1
InChIInChI=1S/C19H17FN2O2S2/c1-2-25-15-5-3-4-12(8-15)18(23)24-14-10-22(11-14)19-21-16-7-6-13(20)9-17(16)26-19/h3-9,14H,2,10-11H2,1H3
InChIKeyPHYDOMUNOIOPQF-UHFFFAOYSA-N
MW388.49 g/mol
LogP4.59
Rot. Bonds5

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

[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-ethylsulfanylbenzoate (PubChem CID 90606698) has the molecular formula C19H17FN2O2S2 and a molecular weight of 388.49 g/mol. Its IUPAC name is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-ethylsulfanylbenzoate.

Molecular Properties

Compound Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-ethylsulfanylbenzoate
PubChem CID90606698
Molecular FormulaC19H17FN2O2S2
Molecular Weight388.49 g/mol
Exact Mass388.07
IUPAC Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-ethylsulfanylbenzoate
SMILESCCSc1cccc(C(=O)OC2CN(c3nc4ccc(F)cc4s3)C2)c1
InChIInChI=1S/C19H17FN2O2S2/c1-2-25-15-5-3-4-12(8-15)18(23)24-14-10-22(11-14)19-21-16-7-6-13(20)9-17(16)26-19/h3-9,14H,2,10-11H2,1H3
InChIKeyPHYDOMUNOIOPQF-UHFFFAOYSA-N
XLogP4.59
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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] 3,4,5-triethoxybenzoate
CID 90606563
[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] 4-(diethylsulfamoyl)benzoate
CID 90606623
3-ethylsulfanyl-N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 16822935
[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] cyclopropanecarboxylate
CID 90606531
[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] 2,5-dichlorothiophene-3-carboxylate
CID 90606670
[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-dimethoxybenzoate
CID 90606557
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 90606664

Frequently Asked Questions

What is the IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-ethylsulfanylbenzoate?
The IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-ethylsulfanylbenzoate (CID 90606698) is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-ethylsulfanylbenzoate.
What is the SMILES notation for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-ethylsulfanylbenzoate?
The canonical SMILES for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-ethylsulfanylbenzoate is CCSc1cccc(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-ethylsulfanylbenzoate?
The InChIKey is PHYDOMUNOIOPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O2S2/c1-2-25-15-5-3-4-12(8-15)18(23)24-14-10-22(11-14)19-21-16-7-6-13(20)9-17(16)26-19/h3-9,14H,2,10-11H2,1H3.
What are the key properties of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-ethylsulfanylbenzoate?
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-ethylsulfanylbenzoate has a molecular weight of 388.49 g/mol, XLogP of 4.59, 5 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-ethylsulfanylbenzoate is sourced from PubChem (CID 90606698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).