[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] (E)-3-phenylprop-2-enoate

C20H18N2O3S — CID 90606357

IUPAC[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] (E)-3-phenylprop-2-enoate
SMILESCOc1cccc2sc(N3CC(OC(=O)/C=C/c4ccccc4)C3)nc12
InChIInChI=1S/C20H18N2O3S/c1-24-16-8-5-9-17-19(16)21-20(26-17)22-12-15(13-22)25-18(23)11-10-14-6-3-2-4-7-14/h2-11,15H,12-13H2,1H3/b11-10+
InChIKeyRNBFCOKVMNZELL-ZHACJKMWSA-N
MW366.44 g/mol
LogP3.75
Rot. Bonds5

About [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] (E)-3-phenylprop-2-enoate

[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] (E)-3-phenylprop-2-enoate (PubChem CID 90606357) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] (E)-3-phenylprop-2-enoate
PubChem CID90606357
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] (E)-3-phenylprop-2-enoate
SMILESCOc1cccc2sc(N3CC(OC(=O)/C=C/c4ccccc4)C3)nc12
InChIInChI=1S/C20H18N2O3S/c1-24-16-8-5-9-17-19(16)21-20(26-17)22-12-15(13-22)25-18(23)11-10-14-6-3-2-4-7-14/h2-11,15H,12-13H2,1H3/b11-10+
InChIKeyRNBFCOKVMNZELL-ZHACJKMWSA-N
XLogP3.75
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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] pyridine-2-carboxylate
CID 90606419
[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] 2,3-dimethoxybenzoate
CID 90606327
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-phenyloxane-4-carboxylate
CID 90606287
[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-naphthalen-2-ylacetate
CID 90606497
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,5-dimethylpyrazole-3-carboxylate
CID 90606505
[1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl] 3-(furan-2-yl)prop-2-enoate
CID 71960480
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-nitrofuran-2-carboxylate
CID 90606401
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 71795996
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] (E)-3-phenylprop-2-enoate?
The IUPAC name of [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] (E)-3-phenylprop-2-enoate (CID 90606357) is [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] (E)-3-phenylprop-2-enoate is COc1cccc2sc(N3CC(OC(=O)/C=C/c4ccccc4)C3)nc12.
What is the InChIKey of [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is RNBFCOKVMNZELL-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-24-16-8-5-9-17-19(16)21-20(26-17)22-12-15(13-22)25-18(23)11-10-14-6-3-2-4-7-14/h2-11,15H,12-13H2,1H3/b11-10+.
What are the key properties of [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] (E)-3-phenylprop-2-enoate?
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 366.44 g/mol, XLogP of 3.75, 5 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] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 90606357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).