5-chloro-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole

C13H9ClN2OS — CID 1478253

IUPAC5-chloro-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole
SMILESClc1ccc2oc(SCc3cccnc3)nc2c1
InChIInChI=1S/C13H9ClN2OS/c14-10-3-4-12-11(6-10)16-13(17-12)18-8-9-2-1-5-15-7-9/h1-7H,8H2
InChIKeyOOYBULONXHFHQY-UHFFFAOYSA-N
MW276.75 g/mol
LogP4.17
Rot. Bonds3

About 5-chloro-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole

5-chloro-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole (PubChem CID 1478253) has the molecular formula C13H9ClN2OS and a molecular weight of 276.75 g/mol. Its IUPAC name is 5-chloro-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole
PubChem CID1478253
Molecular FormulaC13H9ClN2OS
Molecular Weight276.75 g/mol
Exact Mass276.01
IUPAC Name5-chloro-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole
SMILESClc1ccc2oc(SCc3cccnc3)nc2c1
InChIInChI=1S/C13H9ClN2OS/c14-10-3-4-12-11(6-10)16-13(17-12)18-8-9-2-1-5-15-7-9/h1-7H,8H2
InChIKeyOOYBULONXHFHQY-UHFFFAOYSA-N
XLogP4.17
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole (CID 1478253) is 5-chloro-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole is Clc1ccc2oc(SCc3cccnc3)nc2c1.
What is the InChIKey of 5-chloro-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole?
The InChIKey is OOYBULONXHFHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2OS/c14-10-3-4-12-11(6-10)16-13(17-12)18-8-9-2-1-5-15-7-9/h1-7H,8H2.
What are the key properties of 5-chloro-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole?
5-chloro-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole has a molecular weight of 276.75 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(pyridin-3-ylmethylsulfanyl)-1,3-benzoxazole is sourced from PubChem (CID 1478253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).