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

C26H24N2O3S — CID 90606386

IUPAC[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,3-diphenylpropanoate
SMILESCOc1cccc2sc(N3CC(OC(=O)CC(c4ccccc4)c4ccccc4)C3)nc12
InChIInChI=1S/C26H24N2O3S/c1-30-22-13-8-14-23-25(22)27-26(32-23)28-16-20(17-28)31-24(29)15-21(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,20-21H,15-17H2,1H3
InChIKeyZXLNSEGIJNOBCD-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.26
Rot. Bonds7

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

[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,3-diphenylpropanoate (PubChem CID 90606386) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,3-diphenylpropanoate.

Molecular Properties

Compound Name[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,3-diphenylpropanoate
PubChem CID90606386
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Name[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,3-diphenylpropanoate
SMILESCOc1cccc2sc(N3CC(OC(=O)CC(c4ccccc4)c4ccccc4)C3)nc12
InChIInChI=1S/C26H24N2O3S/c1-30-22-13-8-14-23-25(22)27-26(32-23)28-16-20(17-28)31-24(29)15-21(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,20-21H,15-17H2,1H3
InChIKeyZXLNSEGIJNOBCD-UHFFFAOYSA-N
XLogP5.26
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.26
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] 2-phenylbutanoate
CID 90606383
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-naphthalen-2-ylacetate
CID 90606497
[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] (E)-3-phenylprop-2-enoate
CID 90606357
[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] 2,3-dimethoxybenzoate
CID 90606327
(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] 4-phenyloxane-4-carboxylate
CID 90606287
[1-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]azetidin-3-yl] 2-(2-methoxyphenoxy)acetate
CID 71800407
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 90606397
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,5-dimethylpyrazole-3-carboxylate
CID 90606505
N-ethyl-1-(4-methoxy-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 121127878

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,3-diphenylpropanoate?
The IUPAC name of [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,3-diphenylpropanoate (CID 90606386) is [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,3-diphenylpropanoate.
What is the SMILES notation for [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,3-diphenylpropanoate?
The canonical SMILES for [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,3-diphenylpropanoate is COc1cccc2sc(N3CC(OC(=O)CC(c4ccccc4)c4ccccc4)C3)nc12.
What is the InChIKey of [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,3-diphenylpropanoate?
The InChIKey is ZXLNSEGIJNOBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-30-22-13-8-14-23-25(22)27-26(32-23)28-16-20(17-28)31-24(29)15-21(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-14,20-21H,15-17H2,1H3.
What are the key properties of [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,3-diphenylpropanoate?
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 3,3-diphenylpropanoate has a molecular weight of 444.56 g/mol, XLogP of 5.26, 7 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] 3,3-diphenylpropanoate is sourced from PubChem (CID 90606386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).