2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole chloride

C13H15Cl2N3OS — CID 44661363

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole chloride
SMILESClc1ccc(CSc2nnc([C@@H]3CCC[NH2+]3)o2)cc1.[Cl-]
InChIInChI=1S/C13H14ClN3OS.ClH/c14-10-5-3-9(4-6-10)8-19-13-17-16-12(18-13)11-2-1-7-15-11;/h3-6,11,15H,1-2,7-8H2;1H/t11-;/m0./s1
InChIKeyUQBAVTULSZGPDA-MERQFXBCSA-N
MW332.26 g/mol
LogP-0.58
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole chloride

2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole chloride (PubChem CID 44661363) has the molecular formula C13H15Cl2N3OS and a molecular weight of 332.26 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole chloride.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole chloride
PubChem CID44661363
Molecular FormulaC13H15Cl2N3OS
Molecular Weight332.26 g/mol
Exact Mass331.03
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole chloride
SMILESClc1ccc(CSc2nnc([C@@H]3CCC[NH2+]3)o2)cc1.[Cl-]
InChIInChI=1S/C13H14ClN3OS.ClH/c14-10-5-3-9(4-6-10)8-19-13-17-16-12(18-13)11-2-1-7-15-11;/h3-6,11,15H,1-2,7-8H2;1H/t11-;/m0./s1
InChIKeyUQBAVTULSZGPDA-MERQFXBCSA-N
XLogP-0.58
TPSA55.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole chloride?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole chloride (CID 44661363) is 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole chloride.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole chloride?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole chloride is Clc1ccc(CSc2nnc([C@@H]3CCC[NH2+]3)o2)cc1.[Cl-].
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole chloride?
The InChIKey is UQBAVTULSZGPDA-MERQFXBCSA-N. The full InChI is InChI=1S/C13H14ClN3OS.ClH/c14-10-5-3-9(4-6-10)8-19-13-17-16-12(18-13)11-2-1-7-15-11;/h3-6,11,15H,1-2,7-8H2;1H/t11-;/m0./s1.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole chloride?
2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole chloride has a molecular weight of 332.26 g/mol, XLogP of -0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole chloride is sourced from PubChem (CID 44661363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).