(5Z)-2-(4-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C21H19N3O3S — CID 6297003

IUPAC(5Z)-2-(4-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCOc1ccc(-c2nc3s/c(=C\c4ccccc4OCC)c(=O)n3n2)cc1
InChIInChI=1S/C21H19N3O3S/c1-3-26-16-11-9-14(10-12-16)19-22-21-24(23-19)20(25)18(28-21)13-15-7-5-6-8-17(15)27-4-2/h5-13H,3-4H2,1-2H3/b18-13-
InChIKeyPOLORKNJPHGGQJ-AQTBWJFISA-N
MW393.47 g/mol
LogP3.16
Rot. Bonds6

About (5Z)-2-(4-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-2-(4-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 6297003) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is (5Z)-2-(4-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-2-(4-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID6297003
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name(5Z)-2-(4-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCOc1ccc(-c2nc3s/c(=C\c4ccccc4OCC)c(=O)n3n2)cc1
InChIInChI=1S/C21H19N3O3S/c1-3-26-16-11-9-14(10-12-16)19-22-21-24(23-19)20(25)18(28-21)13-15-7-5-6-8-17(15)27-4-2/h5-13H,3-4H2,1-2H3/b18-13-
InChIKeyPOLORKNJPHGGQJ-AQTBWJFISA-N
XLogP3.16
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-Methoxyphenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 663268
3-(4-Ethoxyphenyl)-6-(phenoxymethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662370
6-(4-Methoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 662977
3-(4-Methoxyphenyl)-6-[(4-methylphenoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 665573
3-(4-Ethoxyphenyl)-6-[(4-methylphenoxy)methyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 665744
6-(4-Ethoxyphenyl)-3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 937147
(5Z)-5-(4-Hydroxy-3,5-dimethylbenzylidene)-2-(4-methoxyphenyl)[1,3]thiazolo[3,2-B][1,2,4]triazol-6(5H)-one
CID 6533506
methyl4-{[5-(methylthio)-3-phenyl-1H-1,2,4-triazol-1-yl]carbonyl}phenylether
CID 828565
(Z)-5-(2,4-dimethoxybenzylidene)-2-(2-methoxyphenyl)thiazolo[3,2-b][1,2,4]triazol-6(5H)-one
CID 1827856
(Z)-5-(2-methoxybenzylidene)-2-(2-methoxyphenyl)thiazolo[3,2-b][1,2,4]triazol-6(5H)-one
CID 1891621
3-Benzyl-6-(2-ethoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 2227035
(5Z)-5-(2-furylmethylene)-2-(4-methylphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5H)-one
CID 5392310

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-2-(4-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 6297003) is (5Z)-2-(4-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-2-(4-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-2-(4-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCOc1ccc(-c2nc3s/c(=C\c4ccccc4OCC)c(=O)n3n2)cc1.
What is the InChIKey of (5Z)-2-(4-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is POLORKNJPHGGQJ-AQTBWJFISA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-3-26-16-11-9-14(10-12-16)19-22-21-24(23-19)20(25)18(28-21)13-15-7-5-6-8-17(15)27-4-2/h5-13H,3-4H2,1-2H3/b18-13-.
What are the key properties of (5Z)-2-(4-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-2-(4-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 393.47 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-ethoxyphenyl)-5-[(2-ethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 6297003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).