2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethylazanium chloride

C12H14Cl2N4O2S — CID 44661009

IUPAC2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethylazanium chloride
SMILES[Cl-].[NH3+]CCc1nnc(SCC(=O)Nc2cccc(Cl)c2)o1
InChIInChI=1S/C12H13ClN4O2S.ClH/c13-8-2-1-3-9(6-8)15-10(18)7-20-12-17-16-11(19-12)4-5-14;/h1-3,6H,4-5,7,14H2,(H,15,18);1H
InChIKeyALNKKBVSDDTQIT-UHFFFAOYSA-N
MW349.24 g/mol
LogP-1.76
Rot. Bonds6

About 2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethylazanium chloride

2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethylazanium chloride (PubChem CID 44661009) has the molecular formula C12H14Cl2N4O2S and a molecular weight of 349.24 g/mol. Its IUPAC name is 2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethylazanium chloride.

Molecular Properties

Compound Name2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethylazanium chloride
PubChem CID44661009
Molecular FormulaC12H14Cl2N4O2S
Molecular Weight349.24 g/mol
Exact Mass348.02
IUPAC Name2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethylazanium chloride
SMILES[Cl-].[NH3+]CCc1nnc(SCC(=O)Nc2cccc(Cl)c2)o1
InChIInChI=1S/C12H13ClN4O2S.ClH/c13-8-2-1-3-9(6-8)15-10(18)7-20-12-17-16-11(19-12)4-5-14;/h1-3,6H,4-5,7,14H2,(H,15,18);1H
InChIKeyALNKKBVSDDTQIT-UHFFFAOYSA-N
XLogP-1.76
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 5-1.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pentylazanium chloride
CID 44662606
2-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide;hydrochloride
CID 52994583
2-[[5-[(3-chloroanilino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3,4-dichlorophenyl)acetamide
CID 1124651
N-(3-chlorophenyl)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5018511
N-(3-chlorophenyl)-2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 99944355
N-(3-chlorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1298857
[(1S)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-3-methylbutyl]azanium chloride
CID 44663202
N-(3-chlorophenyl)-2-[[5-(naphthalen-1-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1136006
N-(3-chlorophenyl)-2-[[5-(3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1374929
N-(3-chlorophenyl)-2-[[5-(quinoxalin-2-yloxymethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 155816007
N-(3-chlorophenyl)-2-[[5-(1,1-dioxothiolan-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 45352394
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 102630631

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethylazanium chloride?
The IUPAC name of 2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethylazanium chloride (CID 44661009) is 2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethylazanium chloride.
What is the SMILES notation for 2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethylazanium chloride?
The canonical SMILES for 2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethylazanium chloride is [Cl-].[NH3+]CCc1nnc(SCC(=O)Nc2cccc(Cl)c2)o1.
What is the InChIKey of 2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethylazanium chloride?
The InChIKey is ALNKKBVSDDTQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2S.ClH/c13-8-2-1-3-9(6-8)15-10(18)7-20-12-17-16-11(19-12)4-5-14;/h1-3,6H,4-5,7,14H2,(H,15,18);1H.
What are the key properties of 2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethylazanium chloride?
2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethylazanium chloride has a molecular weight of 349.24 g/mol, XLogP of -1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]ethylazanium chloride is sourced from PubChem (CID 44661009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).