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

C16H14ClN3O3S — CID 51348490

IUPAC2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCc3ccc(Cl)nc3)o2)cc1OC
InChIInChI=1S/C16H14ClN3O3S/c1-21-12-5-4-11(7-13(12)22-2)15-19-20-16(23-15)24-9-10-3-6-14(17)18-8-10/h3-8H,9H2,1-2H3
InChIKeyLLTFNYCODVSUHG-UHFFFAOYSA-N
MW363.83 g/mol
LogP4.09
Rot. Bonds6

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

2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole (PubChem CID 51348490) has the molecular formula C16H14ClN3O3S and a molecular weight of 363.83 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
PubChem CID51348490
Molecular FormulaC16H14ClN3O3S
Molecular Weight363.83 g/mol
Exact Mass363.04
IUPAC Name2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc(SCc3ccc(Cl)nc3)o2)cc1OC
InChIInChI=1S/C16H14ClN3O3S/c1-21-12-5-4-11(7-13(12)22-2)15-19-20-16(23-15)24-9-10-3-6-14(17)18-8-10/h3-8H,9H2,1-2H3
InChIKeyLLTFNYCODVSUHG-UHFFFAOYSA-N
XLogP4.09
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole (CID 51348490) is 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole is COc1ccc(-c2nnc(SCc3ccc(Cl)nc3)o2)cc1OC.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole?
The InChIKey is LLTFNYCODVSUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O3S/c1-21-12-5-4-11(7-13(12)22-2)15-19-20-16(23-15)24-9-10-3-6-14(17)18-8-10/h3-8H,9H2,1-2H3.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole?
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole has a molecular weight of 363.83 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 51348490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).