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

C21H22N2O3S — CID 90606383

IUPAC[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenylbutanoate
SMILESCCC(C(=O)OC1CN(c2nc3c(OC)cccc3s2)C1)c1ccccc1
InChIInChI=1S/C21H22N2O3S/c1-3-16(14-8-5-4-6-9-14)20(24)26-15-12-23(13-15)21-22-19-17(25-2)10-7-11-18(19)27-21/h4-11,15-16H,3,12-13H2,1-2H3
InChIKeySNRVFPBOBHOAIV-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.23
Rot. Bonds6

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

[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenylbutanoate (PubChem CID 90606383) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenylbutanoate.

Molecular Properties

Compound Name[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenylbutanoate
PubChem CID90606383
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenylbutanoate
SMILESCCC(C(=O)OC1CN(c2nc3c(OC)cccc3s2)C1)c1ccccc1
InChIInChI=1S/C21H22N2O3S/c1-3-16(14-8-5-4-6-9-14)20(24)26-15-12-23(13-15)21-22-19-17(25-2)10-7-11-18(19)27-21/h4-11,15-16H,3,12-13H2,1-2H3
InChIKeySNRVFPBOBHOAIV-UHFFFAOYSA-N
XLogP4.23
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,3-diphenylpropanoate
CID 90606386
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] (E)-3-phenylprop-2-enoate
CID 90606357
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] pyridine-2-carboxylate
CID 90606419
[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] 2-naphthalen-2-ylacetate
CID 90606497
(4-benzhydrylpiperazin-1-yl)-[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl]methanone
CID 121127866
[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-oxo-1-phenylpyrrolidine-3-carboxylate
CID 90606397
N-ethyl-1-(4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121127878
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(4-fluorophenyl)sulfanylbutanoate
CID 90606475
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-nitrofuran-2-carboxylate
CID 90606401
[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2-(2-methoxyphenoxy)acetate
CID 71800407

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenylbutanoate?
The IUPAC name of [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenylbutanoate (CID 90606383) is [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenylbutanoate.
What is the SMILES notation for [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenylbutanoate?
The canonical SMILES for [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenylbutanoate is CCC(C(=O)OC1CN(c2nc3c(OC)cccc3s2)C1)c1ccccc1.
What is the InChIKey of [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenylbutanoate?
The InChIKey is SNRVFPBOBHOAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-3-16(14-8-5-4-6-9-14)20(24)26-15-12-23(13-15)21-22-19-17(25-2)10-7-11-18(19)27-21/h4-11,15-16H,3,12-13H2,1-2H3.
What are the key properties of [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenylbutanoate?
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenylbutanoate has a molecular weight of 382.49 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-phenylbutanoate is sourced from PubChem (CID 90606383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).