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

C21H16N2O2S — CID 90606812

IUPAC[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] naphthalene-1-carboxylate
SMILESO=C(OC1CN(c2nc3ccccc3s2)C1)c1cccc2ccccc12
InChIInChI=1S/C21H16N2O2S/c24-20(17-9-5-7-14-6-1-2-8-16(14)17)25-15-12-23(13-15)21-22-18-10-3-4-11-19(18)26-21/h1-11,15H,12-13H2
InChIKeyRIRRWUWPCHZUBO-UHFFFAOYSA-N
MW360.44 g/mol
LogP4.50
Rot. Bonds3

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

[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] naphthalene-1-carboxylate (PubChem CID 90606812) has the molecular formula C21H16N2O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] naphthalene-1-carboxylate
PubChem CID90606812
Molecular FormulaC21H16N2O2S
Molecular Weight360.44 g/mol
Exact Mass360.09
IUPAC Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] naphthalene-1-carboxylate
SMILESO=C(OC1CN(c2nc3ccccc3s2)C1)c1cccc2ccccc12
InChIInChI=1S/C21H16N2O2S/c24-20(17-9-5-7-14-6-1-2-8-16(14)17)25-15-12-23(13-15)21-22-18-10-3-4-11-19(18)26-21/h1-11,15H,12-13H2
InChIKeyRIRRWUWPCHZUBO-UHFFFAOYSA-N
XLogP4.50
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(trifluoromethyl)benzoate
CID 90606809
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 3-methoxynaphthalene-2-carboxylate
CID 90606907
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 90606752
[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-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dimethoxybenzoate
CID 90606327
[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] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 71796080
[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-(4-chlorophenyl)sulfanylacetate
CID 90606914
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(dipropylsulfamoyl)benzoate
CID 90606878
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 90606884

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] naphthalene-1-carboxylate?
The IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] naphthalene-1-carboxylate (CID 90606812) is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] naphthalene-1-carboxylate.
What is the SMILES notation for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] naphthalene-1-carboxylate?
The canonical SMILES for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] naphthalene-1-carboxylate is O=C(OC1CN(c2nc3ccccc3s2)C1)c1cccc2ccccc12.
What is the InChIKey of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] naphthalene-1-carboxylate?
The InChIKey is RIRRWUWPCHZUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2S/c24-20(17-9-5-7-14-6-1-2-8-16(14)17)25-15-12-23(13-15)21-22-18-10-3-4-11-19(18)26-21/h1-11,15H,12-13H2.
What are the key properties of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] naphthalene-1-carboxylate?
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] naphthalene-1-carboxylate has a molecular weight of 360.44 g/mol, XLogP of 4.50, 3 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] naphthalene-1-carboxylate is sourced from PubChem (CID 90606812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).