3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione

C20H20N4O2S2 — CID 9282579

IUPAC3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESCCOc1ccc(-c2nn(CN(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
InChIKeyHQEHSDJQHQAZIO-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.97
Rot. Bonds7

About 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione

3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione (PubChem CID 9282579) has the molecular formula C20H20N4O2S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione
PubChem CID9282579
Molecular FormulaC20H20N4O2S2
Molecular Weight412.54 g/mol
Exact Mass412.10
IUPAC Name3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione
SMILESCCOc1ccc(-c2nn(CN(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
InChIKeyHQEHSDJQHQAZIO-UHFFFAOYSA-N
XLogP4.97
TPSA56.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzothiazol-2-ylmethyl-[[5-(4-ethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-methylazanium
CID 9282578
3-[[benzyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9242244
3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazole-2-thione
CID 27376628
5-(4-ethoxyphenyl)-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 7832516
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 2688317
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine
CID 8802346
3-[[benzhydryl(methyl)amino]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 18149947
5-(4-ethoxyphenyl)-3-[(4-hydroxypiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9244876
5-(4-ethoxyphenyl)-3-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 17483373
5-(4-fluorophenyl)-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]-1,3,4-oxadiazole-2-thione
CID 9318923
3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-1,3-benzoxazol-2-one
CID 9282371
2-[2-bromo-2-(4-ethoxyphenyl)ethyl]-1,3-benzothiazole
CID 66460052

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione (CID 9282579) is 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione is CCOc1ccc(-c2nn(CN(C)Cc3nc4ccccc4s3)c(=S)o2)cc1.
What is the InChIKey of 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione?
The InChIKey is HQEHSDJQHQAZIO-UHFFFAOYSA-N. 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.
What are the key properties of 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione?
3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione has a molecular weight of 412.54 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-benzothiazol-2-ylmethyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9282579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).