[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium

C19H21FN3O2S+ — CID 9244414

IUPAC[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
SMILESCCOc1ccccc1-c1nn(C[NH+](C)Cc2ccc(F)cc2)c(=S)o1
InChIInChI=1S/C19H20FN3O2S/c1-3-24-17-7-5-4-6-16(17)18-21-23(19(26)25-18)13-22(2)12-14-8-10-15(20)11-9-14/h4-11H,3,12-13H2,1-2H3/p+1
InChIKeyCXJCHJGWDHNYQN-UHFFFAOYSA-O
MW374.46 g/mol
LogP3.08
Rot. Bonds7

About [5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium

[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium (PubChem CID 9244414) has the molecular formula C19H21FN3O2S+ and a molecular weight of 374.46 g/mol. Its IUPAC name is [5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
PubChem CID9244414
Molecular FormulaC19H21FN3O2S+
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
SMILESCCOc1ccccc1-c1nn(C[NH+](C)Cc2ccc(F)cc2)c(=S)o1
InChIInChI=1S/C19H20FN3O2S/c1-3-24-17-7-5-4-6-16(17)18-21-23(19(26)25-18)13-22(2)12-14-8-10-15(20)11-9-14/h4-11H,3,12-13H2,1-2H3/p+1
InChIKeyCXJCHJGWDHNYQN-UHFFFAOYSA-O
XLogP3.08
TPSA44.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2,4-dimethoxyphenyl)methyl-[[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
CID 9244663
5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 9244785
5-(2-ethoxyphenyl)-3-[[(2S)-2-thiophen-2-ylpyrrolidin-1-ium-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 9244784
3-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 56794786
[5-(2-bromophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-diethylazanium
CID 6947375
5-(2-methoxyphenyl)-3-[(4-methylanilino)methyl]-1,3,4-oxadiazole-2-thione
CID 3570730
[5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methyl-[2-oxo-2-(propylamino)ethyl]azanium
CID 9244187
3-[[benzyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9242244
2-(2-ethoxyphenyl)-4-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 45230544
5-(2-bromophenyl)-3-(diethylaminomethyl)-1,3,4-oxadiazole-2-thione
CID 824333
[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]methanethiol
CID 82159229
3-(2-ethoxyphenyl)-4-[(Z)-(4-fluorophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 9183329

Frequently Asked Questions

What is the IUPAC name of [5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium?
The IUPAC name of [5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium (CID 9244414) is [5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium.
What is the SMILES notation for [5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium?
The canonical SMILES for [5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium is CCOc1ccccc1-c1nn(C[NH+](C)Cc2ccc(F)cc2)c(=S)o1.
What is the InChIKey of [5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium?
The InChIKey is CXJCHJGWDHNYQN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20FN3O2S/c1-3-24-17-7-5-4-6-16(17)18-21-23(19(26)25-18)13-22(2)12-14-8-10-15(20)11-9-14/h4-11H,3,12-13H2,1-2H3/p+1.
What are the key properties of [5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium?
[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium has a molecular weight of 374.46 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium is sourced from PubChem (CID 9244414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).