2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole

C15H12ClN3O2S — CID 31056890

IUPAC2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccccc1-c1nnc(SCc2ccc(Cl)nc2)o1
InChIInChI=1S/C15H12ClN3O2S/c1-20-12-5-3-2-4-11(12)14-18-19-15(21-14)22-9-10-6-7-13(16)17-8-10/h2-8H,9H2,1H3
InChIKeyIDNYAPYRBWSSRA-UHFFFAOYSA-N
MW333.80 g/mol
LogP4.09
Rot. Bonds5

About 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole

2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole (PubChem CID 31056890) has the molecular formula C15H12ClN3O2S and a molecular weight of 333.80 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
PubChem CID31056890
Molecular FormulaC15H12ClN3O2S
Molecular Weight333.80 g/mol
Exact Mass333.03
IUPAC Name2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccccc1-c1nnc(SCc2ccc(Cl)nc2)o1
InChIInChI=1S/C15H12ClN3O2S/c1-20-12-5-3-2-4-11(12)14-18-19-15(21-14)22-9-10-6-7-13(16)17-8-10/h2-8H,9H2,1H3
InChIKeyIDNYAPYRBWSSRA-UHFFFAOYSA-N
XLogP4.09
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole (CID 31056890) is 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole is COc1ccccc1-c1nnc(SCc2ccc(Cl)nc2)o1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is IDNYAPYRBWSSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2S/c1-20-12-5-3-2-4-11(12)14-18-19-15(21-14)22-9-10-6-7-13(16)17-8-10/h2-8H,9H2,1H3.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole?
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 333.80 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 31056890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).