[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-nitrofuran-2-carboxylate

C16H13N3O6S — CID 90606401

IUPAC[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-nitrofuran-2-carboxylate
SMILESCOc1cccc2sc(N3CC(OC(=O)c4ccc([N+](=O)[O-])o4)C3)nc12
InChIInChI=1S/C16H13N3O6S/c1-23-10-3-2-4-12-14(10)17-16(26-12)18-7-9(8-18)24-15(20)11-5-6-13(25-11)19(21)22/h2-6,9H,7-8H2,1H3
InChIKeyMFWUTKMCPQKSPN-UHFFFAOYSA-N
MW375.36 g/mol
LogP2.85
Rot. Bonds5

About [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-nitrofuran-2-carboxylate

[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-nitrofuran-2-carboxylate (PubChem CID 90606401) has the molecular formula C16H13N3O6S and a molecular weight of 375.36 g/mol. Its IUPAC name is [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-nitrofuran-2-carboxylate
PubChem CID90606401
Molecular FormulaC16H13N3O6S
Molecular Weight375.36 g/mol
Exact Mass375.05
IUPAC Name[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-nitrofuran-2-carboxylate
SMILESCOc1cccc2sc(N3CC(OC(=O)c4ccc([N+](=O)[O-])o4)C3)nc12
InChIInChI=1S/C16H13N3O6S/c1-23-10-3-2-4-12-14(10)17-16(26-12)18-7-9(8-18)24-15(20)11-5-6-13(25-11)19(21)22/h2-6,9H,7-8H2,1H3
InChIKeyMFWUTKMCPQKSPN-UHFFFAOYSA-N
XLogP2.85
TPSA107.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[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
N-(4-methoxy-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 2799186
[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] 2-naphthalen-2-ylacetate
CID 90606497
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 71795996
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoate
CID 90606431
[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] 4-phenyloxane-4-carboxylate
CID 90606287
[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] 5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 90606397

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-nitrofuran-2-carboxylate (CID 90606401) is [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-nitrofuran-2-carboxylate is COc1cccc2sc(N3CC(OC(=O)c4ccc([N+](=O)[O-])o4)C3)nc12.
What is the InChIKey of [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-nitrofuran-2-carboxylate?
The InChIKey is MFWUTKMCPQKSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O6S/c1-23-10-3-2-4-12-14(10)17-16(26-12)18-7-9(8-18)24-15(20)11-5-6-13(25-11)19(21)22/h2-6,9H,7-8H2,1H3.
What are the key properties of [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-nitrofuran-2-carboxylate?
[1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-nitrofuran-2-carboxylate has a molecular weight of 375.36 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxy-1,3-benzothiazol-2-yl)azetidin-3-yl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 90606401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).