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

C22H18N2O3S — CID 90606907

IUPAC[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)OC1CN(c2nc3ccccc3s2)C1
InChIInChI=1S/C22H18N2O3S/c1-26-19-11-15-7-3-2-6-14(15)10-17(19)21(25)27-16-12-24(13-16)22-23-18-8-4-5-9-20(18)28-22/h2-11,16H,12-13H2,1H3
InChIKeyKTJWISLJJGZUAZ-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.50
Rot. Bonds4

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

[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 3-methoxynaphthalene-2-carboxylate (PubChem CID 90606907) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 3-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 3-methoxynaphthalene-2-carboxylate
PubChem CID90606907
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 3-methoxynaphthalene-2-carboxylate
SMILESCOc1cc2ccccc2cc1C(=O)OC1CN(c2nc3ccccc3s2)C1
InChIInChI=1S/C22H18N2O3S/c1-26-19-11-15-7-3-2-6-14(15)10-17(19)21(25)27-16-12-24(13-16)22-23-18-8-4-5-9-20(18)28-22/h2-11,16H,12-13H2,1H3
InChIKeyKTJWISLJJGZUAZ-UHFFFAOYSA-N
XLogP4.50
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] naphthalene-1-carboxylate
CID 90606812
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 90606752
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dimethoxybenzoate
CID 90606557
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(trifluoromethyl)benzoate
CID 90606809
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 1,5-dimethylpyrazole-3-carboxylate
CID 90606956
[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] 2,1,3-benzothiadiazole-5-carboxylate
CID 71796047
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-ethylpyrazole-3-carboxylate
CID 71796087
1-(1,3-benzothiazol-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]azetidine-3-carboxamide
CID 90604133
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 71796080
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-2-carboxylate
CID 90606419
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(3-methylphenyl)acetate
CID 90606837

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 3-methoxynaphthalene-2-carboxylate?
The IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 3-methoxynaphthalene-2-carboxylate (CID 90606907) is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 3-methoxynaphthalene-2-carboxylate.
What is the SMILES notation for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 3-methoxynaphthalene-2-carboxylate?
The canonical SMILES for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 3-methoxynaphthalene-2-carboxylate is COc1cc2ccccc2cc1C(=O)OC1CN(c2nc3ccccc3s2)C1.
What is the InChIKey of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 3-methoxynaphthalene-2-carboxylate?
The InChIKey is KTJWISLJJGZUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-26-19-11-15-7-3-2-6-14(15)10-17(19)21(25)27-16-12-24(13-16)22-23-18-8-4-5-9-20(18)28-22/h2-11,16H,12-13H2,1H3.
What are the key properties of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 3-methoxynaphthalene-2-carboxylate?
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 3-methoxynaphthalene-2-carboxylate has a molecular weight of 390.46 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 3-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 90606907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).