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

C17H11F3N2O2S — CID 71796020

IUPAC[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,6-difluorobenzoate
SMILESO=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1c(F)cccc1F
InChIInChI=1S/C17H11F3N2O2S/c18-9-4-5-13-14(6-9)25-17(21-13)22-7-10(8-22)24-16(23)15-11(19)2-1-3-12(15)20/h1-6,10H,7-8H2
InChIKeyBLRYCMMANNPKKE-UHFFFAOYSA-N
MW364.35 g/mol
LogP3.76
Rot. Bonds3

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

[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,6-difluorobenzoate (PubChem CID 71796020) has the molecular formula C17H11F3N2O2S and a molecular weight of 364.35 g/mol. Its IUPAC name is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,6-difluorobenzoate.

Molecular Properties

Compound Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,6-difluorobenzoate
PubChem CID71796020
Molecular FormulaC17H11F3N2O2S
Molecular Weight364.35 g/mol
Exact Mass364.05
IUPAC Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,6-difluorobenzoate
SMILESO=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1c(F)cccc1F
InChIInChI=1S/C17H11F3N2O2S/c18-9-4-5-13-14(6-9)25-17(21-13)22-7-10(8-22)24-16(23)15-11(19)2-1-3-12(15)20/h1-6,10H,7-8H2
InChIKeyBLRYCMMANNPKKE-UHFFFAOYSA-N
XLogP3.76
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Benzothiazol-2-ylamino)-3H-isobenzofuran-1-one
CID 650030
Ethyl 2-[1,3-benzothiazol-2-yl(methyl)amino]-3-phenylpropanoate
CID 9997373
1'-(1,3-Benzothiazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 44580502
Ethyl 4-[(6-fluoro-1,3-benzothiazol-2-yl)carbamoylamino]benzoate
CID 59825437
1,3-Benzothiazol-2-ylmethyl benzoate
CID 1263576
1,3-Benzothiazol-2-ylmethyl 2,4-difluorobenzoate
CID 2358796
2-Diethylaminoethyl 2-(cyclohexanecarbonylamino)-1,3-benzothiazole-6-carboxylate
CID 3113828
Methyl 4-{[2-(dimethylamino)ethyl](4-fluoro-1,3-benzothiazol-2-YL)carbamoyl}benzoate
CID 7208205
Methyl 2-((4-fluorobenzo[d]thiazol-2-yl)((tetrahydrofuran-2-yl)methyl)carbamoyl)benzoate
CID 44035295
1-(6-Fluorobenzo[d]thiazol-2-yl)azetidin-3-yl 3-(4-methoxyphenyl)propanoate
CID 71796026
1-(6-Fluorobenzo[d]thiazol-2-yl)azetidin-3-yl 2-(methylthio)benzoate
CID 71796027
1-(6-Fluorobenzo[d]thiazol-2-yl)azetidin-3-yl 4-acetylbenzoate
CID 71796034

Frequently Asked Questions

What is the IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,6-difluorobenzoate?
The IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,6-difluorobenzoate (CID 71796020) is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,6-difluorobenzoate.
What is the SMILES notation for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,6-difluorobenzoate?
The canonical SMILES for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,6-difluorobenzoate is O=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1c(F)cccc1F.
What is the InChIKey of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,6-difluorobenzoate?
The InChIKey is BLRYCMMANNPKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O2S/c18-9-4-5-13-14(6-9)25-17(21-13)22-7-10(8-22)24-16(23)15-11(19)2-1-3-12(15)20/h1-6,10H,7-8H2.
What are the key properties of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,6-difluorobenzoate?
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,6-difluorobenzoate has a molecular weight of 364.35 g/mol, XLogP of 3.76, 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] 2,6-difluorobenzoate is sourced from PubChem (CID 71796020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).