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

C16H14ClN3O2S — CID 51348488

IUPAC2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole
SMILESCCOc1ccccc1-c1nnc(SCc2ccc(Cl)nc2)o1
InChIInChI=1S/C16H14ClN3O2S/c1-2-21-13-6-4-3-5-12(13)15-19-20-16(22-15)23-10-11-7-8-14(17)18-9-11/h3-9H,2,10H2,1H3
InChIKeyXMGGARHRYQODFZ-UHFFFAOYSA-N
MW347.83 g/mol
LogP4.48
Rot. Bonds6

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

2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 51348488) has the molecular formula C16H14ClN3O2S and a molecular weight of 347.83 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole
PubChem CID51348488
Molecular FormulaC16H14ClN3O2S
Molecular Weight347.83 g/mol
Exact Mass347.05
IUPAC Name2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole
SMILESCCOc1ccccc1-c1nnc(SCc2ccc(Cl)nc2)o1
InChIInChI=1S/C16H14ClN3O2S/c1-2-21-13-6-4-3-5-12(13)15-19-20-16(22-15)23-10-11-7-8-14(17)18-9-11/h3-9H,2,10H2,1H3
InChIKeyXMGGARHRYQODFZ-UHFFFAOYSA-N
XLogP4.48
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.83
LogP ≤ 54.48
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-ethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole (CID 51348488) is 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole is CCOc1ccccc1-c1nnc(SCc2ccc(Cl)nc2)o1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is XMGGARHRYQODFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2S/c1-2-21-13-6-4-3-5-12(13)15-19-20-16(22-15)23-10-11-7-8-14(17)18-9-11/h3-9H,2,10H2,1H3.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole?
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(2-ethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 347.83 g/mol, XLogP of 4.48, 6 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-ethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 51348488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).