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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Related Compounds

2-[(4-chlorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydron;chloride
CID 665565
2-[(2-fluorophenyl)methylsulfanyl]-5-pyrrolidin-1-ium-2-yl-1,3,4-oxadiazole
CID 4872090
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-1-ium-2-yl]-1,3,4-oxadiazole
CID 7551999
2-(4-chlorophenyl)-5-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,3,4-oxadiazole
CID 30701901
2-[(4-methylphenyl)methylsulfanyl]-5-piperidin-4-yl-1,3,4-oxadiazole;hydrochloride
CID 22694265
4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]butylazanium chloride
CID 44660989
2-[(4-bromophenyl)methylsulfanyl]-5-[(2S)-pyrrolidin-2-yl]-1,3,4-oxadiazole;hydrochloride
CID 22694256
2-[(4-bromophenyl)methylsulfanyl]-5-pyrrolidin-2-yl-1,3,4-oxadiazole;hydrochloride
CID 16957787
2-benzylsulfanyl-5-pyrrolidin-2-yl-1,3,4-oxadiazole
CID 3571196
[(1S)-1-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]azanium chloride
CID 44662709
2-(4-chlorophenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 55443484
2-[(4-chlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 855861

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).