[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate

C19H17FN2O4S2 — CID 90606658

IUPAC[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate
SMILESO=C(CCS(=O)(=O)c1ccccc1)OC1CN(c2nc3ccc(F)cc3s2)C1
InChIInChI=1S/C19H17FN2O4S2/c20-13-6-7-16-17(10-13)27-19(21-16)22-11-14(12-22)26-18(23)8-9-28(24,25)15-4-2-1-3-5-15/h1-7,10,14H,8-9,11-12H2
InChIKeyOFKLBZITHAPSLA-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.03
Rot. Bonds6

About [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate

[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate (PubChem CID 90606658) has the molecular formula C19H17FN2O4S2 and a molecular weight of 420.49 g/mol. Its IUPAC name is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate.

Molecular Properties

Compound Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate
PubChem CID90606658
Molecular FormulaC19H17FN2O4S2
Molecular Weight420.49 g/mol
Exact Mass420.06
IUPAC Name[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate
SMILESO=C(CCS(=O)(=O)c1ccccc1)OC1CN(c2nc3ccc(F)cc3s2)C1
InChIInChI=1S/C19H17FN2O4S2/c20-13-6-7-16-17(10-13)27-19(21-16)22-11-14(12-22)26-18(23)8-9-28(24,25)15-4-2-1-3-5-15/h1-7,10,14H,8-9,11-12H2
InChIKeyOFKLBZITHAPSLA-UHFFFAOYSA-N
XLogP3.03
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate
CID 71800371
3-(benzenesulfonyl)-1-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]propan-1-one
CID 41115492
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-naphthalen-2-yloxyacetate
CID 90606598
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenoxypropanoate
CID 90606596
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-chlorophenyl)acetate
CID 90606614
[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] 4-(diethylsulfamoyl)benzoate
CID 90606623
[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
3-(benzenesulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 16808288
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,5-dichlorothiophene-3-carboxylate
CID 90606670
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-ethylsulfanylbenzoate
CID 90606698

Frequently Asked Questions

What is the IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate?
The IUPAC name of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate (CID 90606658) is [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate.
What is the SMILES notation for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate?
The canonical SMILES for [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate is O=C(CCS(=O)(=O)c1ccccc1)OC1CN(c2nc3ccc(F)cc3s2)C1.
What is the InChIKey of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate?
The InChIKey is OFKLBZITHAPSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O4S2/c20-13-6-7-16-17(10-13)27-19(21-16)22-11-14(12-22)26-18(23)8-9-28(24,25)15-4-2-1-3-5-15/h1-7,10,14H,8-9,11-12H2.
What are the key properties of [1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate?
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(benzenesulfonyl)propanoate has a molecular weight of 420.49 g/mol, XLogP of 3.03, 6 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] 3-(benzenesulfonyl)propanoate is sourced from PubChem (CID 90606658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).