[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-chlorophenyl)sulfanylacetate

C18H15ClN2O2S2 — CID 90606914

IUPAC[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-chlorophenyl)sulfanylacetate
SMILESO=C(CSc1ccc(Cl)cc1)OC1CN(c2nc3ccccc3s2)C1
InChIInChI=1S/C18H15ClN2O2S2/c19-12-5-7-14(8-6-12)24-11-17(22)23-13-9-21(10-13)18-20-15-3-1-2-4-16(15)25-18/h1-8,13H,9-11H2
InChIKeyCUSIXDNTIYOTHI-UHFFFAOYSA-N
MW390.92 g/mol
LogP4.47
Rot. Bonds5

About [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-chlorophenyl)sulfanylacetate

[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-chlorophenyl)sulfanylacetate (PubChem CID 90606914) has the molecular formula C18H15ClN2O2S2 and a molecular weight of 390.92 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-chlorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-chlorophenyl)sulfanylacetate
PubChem CID90606914
Molecular FormulaC18H15ClN2O2S2
Molecular Weight390.92 g/mol
Exact Mass390.03
IUPAC Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-chlorophenyl)sulfanylacetate
SMILESO=C(CSc1ccc(Cl)cc1)OC1CN(c2nc3ccccc3s2)C1
InChIInChI=1S/C18H15ClN2O2S2/c19-12-5-7-14(8-6-12)24-11-17(22)23-13-9-21(10-13)18-20-15-3-1-2-4-16(15)25-18/h1-8,13H,9-11H2
InChIKeyCUSIXDNTIYOTHI-UHFFFAOYSA-N
XLogP4.47
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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] 2-(3-methylphenyl)acetate
CID 90606837
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] naphthalene-1-carboxylate
CID 90606812
[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] 2-(4-propan-2-ylsulfonylphenyl)acetate
CID 71796045
[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] 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-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-naphthalen-2-yloxyacetate
CID 90606598
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 3-methoxynaphthalene-2-carboxylate
CID 90606907

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-chlorophenyl)sulfanylacetate?
The IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-chlorophenyl)sulfanylacetate (CID 90606914) is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-chlorophenyl)sulfanylacetate.
What is the SMILES notation for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-chlorophenyl)sulfanylacetate?
The canonical SMILES for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-chlorophenyl)sulfanylacetate is O=C(CSc1ccc(Cl)cc1)OC1CN(c2nc3ccccc3s2)C1.
What is the InChIKey of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-chlorophenyl)sulfanylacetate?
The InChIKey is CUSIXDNTIYOTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2S2/c19-12-5-7-14(8-6-12)24-11-17(22)23-13-9-21(10-13)18-20-15-3-1-2-4-16(15)25-18/h1-8,13H,9-11H2.
What are the key properties of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-chlorophenyl)sulfanylacetate?
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-chlorophenyl)sulfanylacetate has a molecular weight of 390.92 g/mol, XLogP of 4.47, 5 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] 2-(4-chlorophenyl)sulfanylacetate is sourced from PubChem (CID 90606914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).