5-[(4-chlorophenyl)sulfanylmethyl]-3-(pyridin-2-ylsulfonylmethyl)-1,2,4-oxadiazole

C15H12ClN3O3S2 — CID 2819310

IUPAC5-[(4-chlorophenyl)sulfanylmethyl]-3-(pyridin-2-ylsulfonylmethyl)-1,2,4-oxadiazole
SMILESO=S(=O)(Cc1noc(CSc2ccc(Cl)cc2)n1)c1ccccn1
InChIInChI=1S/C15H12ClN3O3S2/c16-11-4-6-12(7-5-11)23-9-14-18-13(19-22-14)10-24(20,21)15-3-1-2-8-17-15/h1-8H,9-10H2
InChIKeyHVNWUDKJXGSUJK-UHFFFAOYSA-N
MW381.87 g/mol
LogP3.38
Rot. Bonds6

About 5-[(4-chlorophenyl)sulfanylmethyl]-3-(pyridin-2-ylsulfonylmethyl)-1,2,4-oxadiazole

5-[(4-chlorophenyl)sulfanylmethyl]-3-(pyridin-2-ylsulfonylmethyl)-1,2,4-oxadiazole (PubChem CID 2819310) has the molecular formula C15H12ClN3O3S2 and a molecular weight of 381.87 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)sulfanylmethyl]-3-(pyridin-2-ylsulfonylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-chlorophenyl)sulfanylmethyl]-3-(pyridin-2-ylsulfonylmethyl)-1,2,4-oxadiazole
PubChem CID2819310
Molecular FormulaC15H12ClN3O3S2
Molecular Weight381.87 g/mol
Exact Mass381.00
IUPAC Name5-[(4-chlorophenyl)sulfanylmethyl]-3-(pyridin-2-ylsulfonylmethyl)-1,2,4-oxadiazole
SMILESO=S(=O)(Cc1noc(CSc2ccc(Cl)cc2)n1)c1ccccn1
InChIInChI=1S/C15H12ClN3O3S2/c16-11-4-6-12(7-5-11)23-9-14-18-13(19-22-14)10-24(20,21)15-3-1-2-8-17-15/h1-8H,9-10H2
InChIKeyHVNWUDKJXGSUJK-UHFFFAOYSA-N
XLogP3.38
TPSA85.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)sulfanylmethyl]-3-(pyridin-2-ylsulfonylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-chlorophenyl)sulfanylmethyl]-3-(pyridin-2-ylsulfonylmethyl)-1,2,4-oxadiazole (CID 2819310) is 5-[(4-chlorophenyl)sulfanylmethyl]-3-(pyridin-2-ylsulfonylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-chlorophenyl)sulfanylmethyl]-3-(pyridin-2-ylsulfonylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-chlorophenyl)sulfanylmethyl]-3-(pyridin-2-ylsulfonylmethyl)-1,2,4-oxadiazole is O=S(=O)(Cc1noc(CSc2ccc(Cl)cc2)n1)c1ccccn1.
What is the InChIKey of 5-[(4-chlorophenyl)sulfanylmethyl]-3-(pyridin-2-ylsulfonylmethyl)-1,2,4-oxadiazole?
The InChIKey is HVNWUDKJXGSUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O3S2/c16-11-4-6-12(7-5-11)23-9-14-18-13(19-22-14)10-24(20,21)15-3-1-2-8-17-15/h1-8H,9-10H2.
What are the key properties of 5-[(4-chlorophenyl)sulfanylmethyl]-3-(pyridin-2-ylsulfonylmethyl)-1,2,4-oxadiazole?
5-[(4-chlorophenyl)sulfanylmethyl]-3-(pyridin-2-ylsulfonylmethyl)-1,2,4-oxadiazole has a molecular weight of 381.87 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)sulfanylmethyl]-3-(pyridin-2-ylsulfonylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 2819310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).