[1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] acetate

C12H11ClN2O2S — CID 71800365

IUPAC[1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
SMILESCC(=O)OC1CN(c2nc3c(Cl)cccc3s2)C1
InChIInChI=1S/C12H11ClN2O2S/c1-7(16)17-8-5-15(6-8)12-14-11-9(13)3-2-4-10(11)18-12/h2-4,8H,5-6H2,1H3
InChIKeyQPPMPJNORLXMSV-UHFFFAOYSA-N
MW282.75 g/mol
LogP2.70
Rot. Bonds2

About [1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] acetate

[1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] acetate (PubChem CID 71800365) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is [1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] acetate.

Molecular Properties

Compound Name[1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
PubChem CID71800365
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC Name[1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
SMILESCC(=O)OC1CN(c2nc3c(Cl)cccc3s2)C1
InChIInChI=1S/C12H11ClN2O2S/c1-7(16)17-8-5-15(6-8)12-14-11-9(13)3-2-4-10(11)18-12/h2-4,8H,5-6H2,1H3
InChIKeyQPPMPJNORLXMSV-UHFFFAOYSA-N
XLogP2.70
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 90606752
[1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate
CID 71800371
1-(4-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692019
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,3-diphenylpropanoate
CID 90606386
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dimethoxybenzoate
CID 90606327
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-2-carboxylate
CID 90606419
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 7539499
[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 7539538
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 71795996
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-naphthalen-2-ylacetate
CID 90606497
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] (E)-3-phenylprop-2-enoate
CID 90606357
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-chlorophenyl)sulfanylacetate
CID 90606914

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] acetate?
The IUPAC name of [1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] acetate (CID 71800365) is [1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] acetate.
What is the SMILES notation for [1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] acetate?
The canonical SMILES for [1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] acetate is CC(=O)OC1CN(c2nc3c(Cl)cccc3s2)C1.
What is the InChIKey of [1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] acetate?
The InChIKey is QPPMPJNORLXMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-7(16)17-8-5-15(6-8)12-14-11-9(13)3-2-4-10(11)18-12/h2-4,8H,5-6H2,1H3.
What are the key properties of [1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] acetate?
[1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] acetate has a molecular weight of 282.75 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] acetate is sourced from PubChem (CID 71800365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).