(5-bromo-3-pyridinyl)-[3-[(4-chloro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]methanone

C16H11BrClN3O2S — CID 71796217

IUPAC(5-bromo-3-pyridinyl)-[3-[(4-chloro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]methanone
SMILESO=C(c1cncc(Br)c1)N1CC(Oc2nc3c(Cl)cccc3s2)C1
InChIInChI=1S/C16H11BrClN3O2S/c17-10-4-9(5-19-6-10)15(22)21-7-11(8-21)23-16-20-14-12(18)2-1-3-13(14)24-16/h1-6,11H,7-8H2
InChIKeyGGRYREWQTJPHAC-UHFFFAOYSA-N
MW424.71 g/mol
LogP4.01
Rot. Bonds3

About (5-bromo-3-pyridinyl)-[3-[(4-chloro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]methanone

(5-bromo-3-pyridinyl)-[3-[(4-chloro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]methanone (PubChem CID 71796217) has the molecular formula C16H11BrClN3O2S and a molecular weight of 424.71 g/mol. Its IUPAC name is (5-bromo-3-pyridinyl)-[3-[(4-chloro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromo-3-pyridinyl)-[3-[(4-chloro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]methanone
PubChem CID71796217
Molecular FormulaC16H11BrClN3O2S
Molecular Weight424.71 g/mol
Exact Mass422.94
IUPAC Name(5-bromo-3-pyridinyl)-[3-[(4-chloro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]methanone
SMILESO=C(c1cncc(Br)c1)N1CC(Oc2nc3c(Cl)cccc3s2)C1
InChIInChI=1S/C16H11BrClN3O2S/c17-10-4-9(5-19-6-10)15(22)21-7-11(8-21)23-16-20-14-12(18)2-1-3-13(14)24-16/h1-6,11H,7-8H2
InChIKeyGGRYREWQTJPHAC-UHFFFAOYSA-N
XLogP4.01
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.71
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-pyridinyl)-[3-[(4-chloro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]methanone?
The IUPAC name of (5-bromo-3-pyridinyl)-[3-[(4-chloro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]methanone (CID 71796217) is (5-bromo-3-pyridinyl)-[3-[(4-chloro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]methanone.
What is the SMILES notation for (5-bromo-3-pyridinyl)-[3-[(4-chloro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]methanone?
The canonical SMILES for (5-bromo-3-pyridinyl)-[3-[(4-chloro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]methanone is O=C(c1cncc(Br)c1)N1CC(Oc2nc3c(Cl)cccc3s2)C1.
What is the InChIKey of (5-bromo-3-pyridinyl)-[3-[(4-chloro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]methanone?
The InChIKey is GGRYREWQTJPHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClN3O2S/c17-10-4-9(5-19-6-10)15(22)21-7-11(8-21)23-16-20-14-12(18)2-1-3-13(14)24-16/h1-6,11H,7-8H2.
What are the key properties of (5-bromo-3-pyridinyl)-[3-[(4-chloro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]methanone?
(5-bromo-3-pyridinyl)-[3-[(4-chloro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]methanone has a molecular weight of 424.71 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-pyridinyl)-[3-[(4-chloro-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]methanone is sourced from PubChem (CID 71796217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).