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

C19H18N2O2S — CID 90606837

IUPAC[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(3-methylphenyl)acetate
SMILESCc1cccc(CC(=O)OC2CN(c3nc4ccccc4s3)C2)c1
InChIInChI=1S/C19H18N2O2S/c1-13-5-4-6-14(9-13)10-18(22)23-15-11-21(12-15)19-20-16-7-2-3-8-17(16)24-19/h2-9,15H,10-12H2,1H3
InChIKeyOKFILLNSTRJDTR-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.58
Rot. Bonds4

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

[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(3-methylphenyl)acetate (PubChem CID 90606837) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(3-methylphenyl)acetate.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(3-methylphenyl)acetate
PubChem CID90606837
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(3-methylphenyl)acetate
SMILESCc1cccc(CC(=O)OC2CN(c3nc4ccccc4s3)C2)c1
InChIInChI=1S/C19H18N2O2S/c1-13-5-4-6-14(9-13)10-18(22)23-15-11-21(12-15)19-20-16-7-2-3-8-17(16)24-19/h2-9,15H,10-12H2,1H3
InChIKeyOKFILLNSTRJDTR-UHFFFAOYSA-N
XLogP3.58
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-propan-2-ylsulfonylphenyl)acetate
CID 71796045
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 90606752
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-naphthalen-2-ylacetate
CID 90606497
[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] 2-(4-chlorophenyl)sulfanylacetate
CID 90606914
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-chlorophenyl)acetate
CID 90606614
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 3-methoxynaphthalene-2-carboxylate
CID 90606907
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 90604095
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-ethylpyrazole-3-carboxylate
CID 71796087
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,1,3-benzothiadiazole-5-carboxylate
CID 71796047
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-naphthalen-2-yloxyacetate
CID 90606598

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(3-methylphenyl)acetate?
The IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(3-methylphenyl)acetate (CID 90606837) is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(3-methylphenyl)acetate.
What is the SMILES notation for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(3-methylphenyl)acetate?
The canonical SMILES for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(3-methylphenyl)acetate is Cc1cccc(CC(=O)OC2CN(c3nc4ccccc4s3)C2)c1.
What is the InChIKey of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(3-methylphenyl)acetate?
The InChIKey is OKFILLNSTRJDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-13-5-4-6-14(9-13)10-18(22)23-15-11-21(12-15)19-20-16-7-2-3-8-17(16)24-19/h2-9,15H,10-12H2,1H3.
What are the key properties of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(3-methylphenyl)acetate?
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(3-methylphenyl)acetate has a molecular weight of 338.43 g/mol, XLogP of 3.58, 4 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] 2-(3-methylphenyl)acetate is sourced from PubChem (CID 90606837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).