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

C17H11Cl2FN2O2S — CID 90606575

IUPAC[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dichlorobenzoate
SMILESO=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H11Cl2FN2O2S/c18-9-1-3-12(13(19)5-9)16(23)24-11-7-22(8-11)17-21-14-4-2-10(20)6-15(14)25-17/h1-6,11H,7-8H2
InChIKeyZZVTUVSRUVELPZ-UHFFFAOYSA-N
MW397.26 g/mol
LogP4.79
Rot. Bonds3

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

[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dichlorobenzoate (PubChem CID 90606575) has the molecular formula C17H11Cl2FN2O2S and a molecular weight of 397.26 g/mol. Its IUPAC name is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dichlorobenzoate
PubChem CID90606575
Molecular FormulaC17H11Cl2FN2O2S
Molecular Weight397.26 g/mol
Exact Mass395.99
IUPAC Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dichlorobenzoate
SMILESO=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H11Cl2FN2O2S/c18-9-1-3-12(13(19)5-9)16(23)24-11-7-22(8-11)17-21-14-4-2-10(20)6-15(14)25-17/h1-6,11H,7-8H2
InChIKeyZZVTUVSRUVELPZ-UHFFFAOYSA-N
XLogP4.79
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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-chlorophenyl)acetate
CID 90606614
[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-bromobenzoate
CID 90606572
(2,4-dichlorophenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539124
[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] 5-nitrothiophene-2-carboxylate
CID 90606662
[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] 3-ethylsulfanylbenzoate
CID 90606698
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,4,5-triethoxybenzoate
CID 90606563
N-(4-chlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121128456
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-butoxybenzoate
CID 90606673

Frequently Asked Questions

What is the IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dichlorobenzoate?
The IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dichlorobenzoate (CID 90606575) is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dichlorobenzoate.
What is the SMILES notation for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dichlorobenzoate?
The canonical SMILES for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dichlorobenzoate is O=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dichlorobenzoate?
The InChIKey is ZZVTUVSRUVELPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2FN2O2S/c18-9-1-3-12(13(19)5-9)16(23)24-11-7-22(8-11)17-21-14-4-2-10(20)6-15(14)25-17/h1-6,11H,7-8H2.
What are the key properties of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dichlorobenzoate?
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dichlorobenzoate has a molecular weight of 397.26 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dichlorobenzoate is sourced from PubChem (CID 90606575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).