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

C20H21N4O2S2+ — CID 9282578

IUPAC1,3-benzothiazol-2-ylmethyl-[[5-(4-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
SMILESCCOc1ccc(-c2nn(C[NH+](C)Cc3nc4ccccc4s3)c(=S)o2)cc1
InChIInChI=1S/C20H20N4O2S2/c1-3-25-15-10-8-14(9-11-15)19-22-24(20(27)26-19)13-23(2)12-18-21-16-6-4-5-7-17(16)28-18/h4-11H,3,12-13H2,1-2H3/p+1
InChIKeyHQEHSDJQHQAZIO-UHFFFAOYSA-O
MW413.55 g/mol
LogP3.55
Rot. Bonds7

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

1,3-benzothiazol-2-ylmethyl-[[5-(4-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium (PubChem CID 9282578) has the molecular formula C20H21N4O2S2+ and a molecular weight of 413.55 g/mol. Its IUPAC name is 1,3-benzothiazol-2-ylmethyl-[[5-(4-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium.

Molecular Properties

Compound Name1,3-benzothiazol-2-ylmethyl-[[5-(4-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
PubChem CID9282578
Molecular FormulaC20H21N4O2S2+
Molecular Weight413.55 g/mol
Exact Mass413.11
IUPAC Name1,3-benzothiazol-2-ylmethyl-[[5-(4-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
SMILESCCOc1ccc(-c2nn(C[NH+](C)Cc3nc4ccccc4s3)c(=S)o2)cc1
InChIInChI=1S/C20H20N4O2S2/c1-3-25-15-10-8-14(9-11-15)19-22-24(20(27)26-19)13-23(2)12-18-21-16-6-4-5-7-17(16)28-18/h4-11H,3,12-13H2,1-2H3/p+1
InChIKeyHQEHSDJQHQAZIO-UHFFFAOYSA-O
XLogP3.55
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9282579
5-(4-ethoxyphenyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9244876
1,3-benzothiazol-2-ylmethyl-methyl-[(5-propylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]azanium
CID 9282551
5-(4-ethoxyphenyl)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 17483373
3-[[benzyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9242244
1,3-benzothiazol-2-ylmethyl-[(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)methyl]-methylazanium
CID 9282462
[5-(2-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
CID 9244414
2-(1,3-benzothiazol-2-yl)-1-(4-ethoxyphenyl)ethanol
CID 66461067
methyl (2R)-4-[[5-(4-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]thiomorpholine-2-carboxylate
CID 9233849
2-[2-bromo-2-(4-ethoxyphenyl)ethyl]-1,3-benzothiazole
CID 66460052
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
CID 9284679
3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione
CID 27376628

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazol-2-ylmethyl-[[5-(4-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium?
The IUPAC name of 1,3-benzothiazol-2-ylmethyl-[[5-(4-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium (CID 9282578) is 1,3-benzothiazol-2-ylmethyl-[[5-(4-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium.
What is the SMILES notation for 1,3-benzothiazol-2-ylmethyl-[[5-(4-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium?
The canonical SMILES for 1,3-benzothiazol-2-ylmethyl-[[5-(4-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium is CCOc1ccc(-c2nn(C[NH+](C)Cc3nc4ccccc4s3)c(=S)o2)cc1.
What is the InChIKey of 1,3-benzothiazol-2-ylmethyl-[[5-(4-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium?
The InChIKey is HQEHSDJQHQAZIO-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20N4O2S2/c1-3-25-15-10-8-14(9-11-15)19-22-24(20(27)26-19)13-23(2)12-18-21-16-6-4-5-7-17(16)28-18/h4-11H,3,12-13H2,1-2H3/p+1.
What are the key properties of 1,3-benzothiazol-2-ylmethyl-[[5-(4-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium?
1,3-benzothiazol-2-ylmethyl-[[5-(4-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium has a molecular weight of 413.55 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazol-2-ylmethyl-[[5-(4-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium is sourced from PubChem (CID 9282578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).