[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(dipropylsulfamoyl)benzoate

C23H27N3O4S2 — CID 90606878

IUPAC[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(dipropylsulfamoyl)benzoate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)OC2CN(c3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C23H27N3O4S2/c1-3-13-26(14-4-2)32(28,29)19-11-9-17(10-12-19)22(27)30-18-15-25(16-18)23-24-20-7-5-6-8-21(20)31-23/h5-12,18H,3-4,13-16H2,1-2H3
InChIKeyVQIIITNJUJUSMI-UHFFFAOYSA-N
MW473.62 g/mol
LogP4.15
Rot. Bonds9

About [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(dipropylsulfamoyl)benzoate

[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(dipropylsulfamoyl)benzoate (PubChem CID 90606878) has the molecular formula C23H27N3O4S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(dipropylsulfamoyl)benzoate.

Molecular Properties

Compound Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(dipropylsulfamoyl)benzoate
PubChem CID90606878
Molecular FormulaC23H27N3O4S2
Molecular Weight473.62 g/mol
Exact Mass473.14
IUPAC Name[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(dipropylsulfamoyl)benzoate
SMILESCCCN(CCC)S(=O)(=O)c1ccc(C(=O)OC2CN(c3nc4ccccc4s3)C2)cc1
InChIInChI=1S/C23H27N3O4S2/c1-3-13-26(14-4-2)32(28,29)19-11-9-17(10-12-19)22(27)30-18-15-25(16-18)23-24-20-7-5-6-8-21(20)31-23/h5-12,18H,3-4,13-16H2,1-2H3
InChIKeyVQIIITNJUJUSMI-UHFFFAOYSA-N
XLogP4.15
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-[butyl(ethyl)sulfamoyl]benzoate
CID 90606685
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(diethylsulfamoyl)benzoate
CID 90606623
ethyl 4-[4-[1-(1,3-benzothiazol-2-yl)azetidin-3-yl]oxycarbonylphenyl]sulfonylpiperazine-1-carboxylate
CID 90606891
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 90606884
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 90606752
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-(dipropylsulfamoyl)benzoate
CID 16873974
[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-(4-propan-2-ylsulfonylphenyl)acetate
CID 71796045
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 2-ethylpyrazole-3-carboxylate
CID 71796087
[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
4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-benzyl-N-ethylbenzenesulfonamide
CID 12005792

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(dipropylsulfamoyl)benzoate?
The IUPAC name of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(dipropylsulfamoyl)benzoate (CID 90606878) is [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(dipropylsulfamoyl)benzoate.
What is the SMILES notation for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(dipropylsulfamoyl)benzoate?
The canonical SMILES for [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(dipropylsulfamoyl)benzoate is CCCN(CCC)S(=O)(=O)c1ccc(C(=O)OC2CN(c3nc4ccccc4s3)C2)cc1.
What is the InChIKey of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(dipropylsulfamoyl)benzoate?
The InChIKey is VQIIITNJUJUSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S2/c1-3-13-26(14-4-2)32(28,29)19-11-9-17(10-12-19)22(27)30-18-15-25(16-18)23-24-20-7-5-6-8-21(20)31-23/h5-12,18H,3-4,13-16H2,1-2H3.
What are the key properties of [1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(dipropylsulfamoyl)benzoate?
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(dipropylsulfamoyl)benzoate has a molecular weight of 473.62 g/mol, XLogP of 4.15, 9 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] 4-(dipropylsulfamoyl)benzoate is sourced from PubChem (CID 90606878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).