[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-[butyl(ethyl)sulfamoyl]benzoate

C23H26FN3O4S2 — CID 90606685

IUPAC[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-[butyl(ethyl)sulfamoyl]benzoate
SMILESCCCCN(CC)S(=O)(=O)c1ccc(C(=O)OC2CN(c3nc4ccc(F)cc4s3)C2)cc1
InChIInChI=1S/C23H26FN3O4S2/c1-3-5-12-27(4-2)33(29,30)19-9-6-16(7-10-19)22(28)31-18-14-26(15-18)23-25-20-11-8-17(24)13-21(20)32-23/h6-11,13,18H,3-5,12,14-15H2,1-2H3
InChIKeyUJUHNEUIJXWUAC-UHFFFAOYSA-N
MW491.61 g/mol
LogP4.29
Rot. Bonds9

About [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-[butyl(ethyl)sulfamoyl]benzoate

[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-[butyl(ethyl)sulfamoyl]benzoate (PubChem CID 90606685) has the molecular formula C23H26FN3O4S2 and a molecular weight of 491.61 g/mol. Its IUPAC name is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-[butyl(ethyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-[butyl(ethyl)sulfamoyl]benzoate
PubChem CID90606685
Molecular FormulaC23H26FN3O4S2
Molecular Weight491.61 g/mol
Exact Mass491.13
IUPAC Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-[butyl(ethyl)sulfamoyl]benzoate
SMILESCCCCN(CC)S(=O)(=O)c1ccc(C(=O)OC2CN(c3nc4ccc(F)cc4s3)C2)cc1
InChIInChI=1S/C23H26FN3O4S2/c1-3-5-12-27(4-2)33(29,30)19-9-6-16(7-10-19)22(28)31-18-14-26(15-18)23-25-20-11-8-17(24)13-21(20)32-23/h6-11,13,18H,3-5,12,14-15H2,1-2H3
InChIKeyUJUHNEUIJXWUAC-UHFFFAOYSA-N
XLogP4.29
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.29
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-(diethylsulfamoyl)benzoate
CID 90606623
[1-(1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(dipropylsulfamoyl)benzoate
CID 90606878
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 90606624
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-bromobenzoate
CID 90606572
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 90606664
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-butoxybenzoate
CID 90606673
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,4,5-triethoxybenzoate
CID 90606563
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-ethylsulfanylbenzoate
CID 90606698
4-[butyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44929857
N-butyl-4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide
CID 16874792
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] cyclopropanecarboxylate
CID 90606531
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate
CID 90606658

Frequently Asked Questions

What is the IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-[butyl(ethyl)sulfamoyl]benzoate?
The IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-[butyl(ethyl)sulfamoyl]benzoate (CID 90606685) is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-[butyl(ethyl)sulfamoyl]benzoate.
What is the SMILES notation for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-[butyl(ethyl)sulfamoyl]benzoate?
The canonical SMILES for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-[butyl(ethyl)sulfamoyl]benzoate is CCCCN(CC)S(=O)(=O)c1ccc(C(=O)OC2CN(c3nc4ccc(F)cc4s3)C2)cc1.
What is the InChIKey of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-[butyl(ethyl)sulfamoyl]benzoate?
The InChIKey is UJUHNEUIJXWUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S2/c1-3-5-12-27(4-2)33(29,30)19-9-6-16(7-10-19)22(28)31-18-14-26(15-18)23-25-20-11-8-17(24)13-21(20)32-23/h6-11,13,18H,3-5,12,14-15H2,1-2H3.
What are the key properties of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-[butyl(ethyl)sulfamoyl]benzoate?
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-[butyl(ethyl)sulfamoyl]benzoate has a molecular weight of 491.61 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-[butyl(ethyl)sulfamoyl]benzoate is sourced from PubChem (CID 90606685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).