[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate

C22H23N3O5S2 — CID 71795996

IUPAC[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1cccc2sc(N3CC(OC(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)C3)nc12
InChIInChI=1S/C22H23N3O5S2/c1-29-18-5-4-6-19-20(18)23-22(31-19)24-13-16(14-24)30-21(26)15-7-9-17(10-8-15)32(27,28)25-11-2-3-12-25/h4-10,16H,2-3,11-14H2,1H3
InChIKeyFFDCWTVXQDICFL-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.13
Rot. Bonds6

About [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate

[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 71795996) has the molecular formula C22H23N3O5S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID71795996
Molecular FormulaC22H23N3O5S2
Molecular Weight473.58 g/mol
Exact Mass473.11
IUPAC Name[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
SMILESCOc1cccc2sc(N3CC(OC(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)C3)nc12
InChIInChI=1S/C22H23N3O5S2/c1-29-18-5-4-6-19-20(18)23-22(31-19)24-13-16(14-24)30-21(26)15-7-9-17(10-8-15)32(27,28)25-11-2-3-12-25/h4-10,16H,2-3,11-14H2,1H3
InChIKeyFFDCWTVXQDICFL-UHFFFAOYSA-N
XLogP3.13
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 90606431
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 90606624
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,3-dimethoxybenzoate
CID 90606327
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-2-carboxylate
CID 90606419
[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43981824
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-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,5-dimethylpyrazole-3-carboxylate
CID 90606505
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-nitrofuran-2-carboxylate
CID 90606401
4-(azepan-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44930257
N-(4-methoxy-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 16829090
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982050

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate (CID 71795996) is [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate is COc1cccc2sc(N3CC(OC(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)C3)nc12.
What is the InChIKey of [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is FFDCWTVXQDICFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S2/c1-29-18-5-4-6-19-20(18)23-22(31-19)24-13-16(14-24)30-21(26)15-7-9-17(10-8-15)32(27,28)25-11-2-3-12-25/h4-10,16H,2-3,11-14H2,1H3.
What are the key properties of [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate?
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 473.58 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 71795996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).