[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate

C12H12N2O2S — CID 90606752

IUPAC[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
SMILESCC(=O)OC1CN(c2nc3ccccc3s2)C1
InChIInChI=1S/C12H12N2O2S/c1-8(15)16-9-6-14(7-9)12-13-10-4-2-3-5-11(10)17-12/h2-5,9H,6-7H2,1H3
InChIKeyNJEIYVYJSGEWRN-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.05
Rot. Bonds2

About [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate

[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate (PubChem CID 90606752) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
PubChem CID90606752
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
SMILESCC(=O)OC1CN(c2nc3ccccc3s2)C1
InChIInChI=1S/C12H12N2O2S/c1-8(15)16-9-6-14(7-9)12-13-10-4-2-3-5-11(10)17-12/h2-5,9H,6-7H2,1H3
InChIKeyNJEIYVYJSGEWRN-UHFFFAOYSA-N
XLogP2.05
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 71800365
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] naphthalene-1-carboxylate
CID 90606812
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1,5-dimethylpyrazole-3-carboxylate
CID 90606956
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 3-methoxynaphthalene-2-carboxylate
CID 90606907
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(trifluoromethyl)benzoate
CID 90606809
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-ethylpyrazole-3-carboxylate
CID 71796087
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(3-methylphenyl)acetate
CID 90606837
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,1,3-benzothiadiazole-5-carboxylate
CID 71796047
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-chlorophenyl)sulfanylacetate
CID 90606914
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 71796080
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-propan-2-ylsulfonylphenyl)acetate
CID 71796045
N-(4-acetamidophenyl)-1-(1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 90604030

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate?
The IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate (CID 90606752) is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate.
What is the SMILES notation for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate?
The canonical SMILES for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate is CC(=O)OC1CN(c2nc3ccccc3s2)C1.
What is the InChIKey of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate?
The InChIKey is NJEIYVYJSGEWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-8(15)16-9-6-14(7-9)12-13-10-4-2-3-5-11(10)17-12/h2-5,9H,6-7H2,1H3.
What are the key properties of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate?
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate has a molecular weight of 248.31 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate is sourced from PubChem (CID 90606752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).