[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C15H14N2O4S — CID 71796080

IUPAC[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(OC1CN(c2nc3ccccc3s2)C1)C1=COCCO1
InChIInChI=1S/C15H14N2O4S/c18-14(12-9-19-5-6-20-12)21-10-7-17(8-10)15-16-11-3-1-2-4-13(11)22-15/h1-4,9-10H,5-8H2
InChIKeyDENJDOKLIOWBSX-UHFFFAOYSA-N
MW318.35 g/mol
LogP1.92
Rot. Bonds3

About [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 71796080) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID71796080
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESO=C(OC1CN(c2nc3ccccc3s2)C1)C1=COCCO1
InChIInChI=1S/C15H14N2O4S/c18-14(12-9-19-5-6-20-12)21-10-7-17(8-10)15-16-11-3-1-2-4-13(11)22-15/h1-4,9-10H,5-8H2
InChIKeyDENJDOKLIOWBSX-UHFFFAOYSA-N
XLogP1.92
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 90606752
[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-(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] 2,1,3-benzothiadiazole-5-carboxylate
CID 71796047
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 3-methoxynaphthalene-2-carboxylate
CID 90606907
[2-(1,3-benzothiazol-2-yl)phenyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8897195
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 90606884
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,3-dihydro-1,4-dioxin-5-yl)methanone
CID 9235714
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-chlorophenyl)sulfanylacetate
CID 90606914
N-(1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 2314694

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 71796080) is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate is O=C(OC1CN(c2nc3ccccc3s2)C1)C1=COCCO1.
What is the InChIKey of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is DENJDOKLIOWBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c18-14(12-9-19-5-6-20-12)21-10-7-17(8-10)15-16-11-3-1-2-4-13(11)22-15/h1-4,9-10H,5-8H2.
What are the key properties of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 318.35 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 71796080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).