2-[1-[2-(azetidin-3-yloxy)-4-chlorophenoxy]ethyl]-1,3-benzothiazole

C18H17ClN2O2S — CID 58405104

IUPAC2-[1-[2-(azetidin-3-yloxy)-4-chlorophenoxy]ethyl]-1,3-benzothiazole
SMILESCC(Oc1ccc(Cl)cc1OC1CNC1)c1nc2ccccc2s1
InChIInChI=1S/C18H17ClN2O2S/c1-11(18-21-14-4-2-3-5-17(14)24-18)22-15-7-6-12(19)8-16(15)23-13-9-20-10-13/h2-8,11,13,20H,9-10H2,1H3
InChIKeyNIPXEVDPURKXBR-UHFFFAOYSA-N
MW360.87 g/mol
LogP4.44
Rot. Bonds5

About 2-[1-[2-(azetidin-3-yloxy)-4-chlorophenoxy]ethyl]-1,3-benzothiazole

2-[1-[2-(azetidin-3-yloxy)-4-chlorophenoxy]ethyl]-1,3-benzothiazole (PubChem CID 58405104) has the molecular formula C18H17ClN2O2S and a molecular weight of 360.87 g/mol. Its IUPAC name is 2-[1-[2-(azetidin-3-yloxy)-4-chlorophenoxy]ethyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-[2-(azetidin-3-yloxy)-4-chlorophenoxy]ethyl]-1,3-benzothiazole
PubChem CID58405104
Molecular FormulaC18H17ClN2O2S
Molecular Weight360.87 g/mol
Exact Mass360.07
IUPAC Name2-[1-[2-(azetidin-3-yloxy)-4-chlorophenoxy]ethyl]-1,3-benzothiazole
SMILESCC(Oc1ccc(Cl)cc1OC1CNC1)c1nc2ccccc2s1
InChIInChI=1S/C18H17ClN2O2S/c1-11(18-21-14-4-2-3-5-17(14)24-18)22-15-7-6-12(19)8-16(15)23-13-9-20-10-13/h2-8,11,13,20H,9-10H2,1H3
InChIKeyNIPXEVDPURKXBR-UHFFFAOYSA-N
XLogP4.44
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(azetidin-3-yloxy)-4-chlorophenoxy]ethyl]-1,3-benzothiazole?
The IUPAC name of 2-[1-[2-(azetidin-3-yloxy)-4-chlorophenoxy]ethyl]-1,3-benzothiazole (CID 58405104) is 2-[1-[2-(azetidin-3-yloxy)-4-chlorophenoxy]ethyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[1-[2-(azetidin-3-yloxy)-4-chlorophenoxy]ethyl]-1,3-benzothiazole?
The canonical SMILES for 2-[1-[2-(azetidin-3-yloxy)-4-chlorophenoxy]ethyl]-1,3-benzothiazole is CC(Oc1ccc(Cl)cc1OC1CNC1)c1nc2ccccc2s1.
What is the InChIKey of 2-[1-[2-(azetidin-3-yloxy)-4-chlorophenoxy]ethyl]-1,3-benzothiazole?
The InChIKey is NIPXEVDPURKXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2S/c1-11(18-21-14-4-2-3-5-17(14)24-18)22-15-7-6-12(19)8-16(15)23-13-9-20-10-13/h2-8,11,13,20H,9-10H2,1H3.
What are the key properties of 2-[1-[2-(azetidin-3-yloxy)-4-chlorophenoxy]ethyl]-1,3-benzothiazole?
2-[1-[2-(azetidin-3-yloxy)-4-chlorophenoxy]ethyl]-1,3-benzothiazole has a molecular weight of 360.87 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(azetidin-3-yloxy)-4-chlorophenoxy]ethyl]-1,3-benzothiazole is sourced from PubChem (CID 58405104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).