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

C22H21N3O5S — CID 1192084

IUPAC2-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCOc1ccc(-c2nc3sc(=Cc4cc(OC)c(OC)c(OC)c4)c(=O)n3n2)cc1
InChIInChI=1S/C22H21N3O5S/c1-5-30-15-8-6-14(7-9-15)20-23-22-25(24-20)21(26)18(31-22)12-13-10-16(27-2)19(29-4)17(11-13)28-3/h6-12H,5H2,1-4H3
InChIKeyZYJOWTLFRXQDCW-UHFFFAOYSA-N
MW439.49 g/mol
LogP2.79
Rot. Bonds7

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

2-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 1192084) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID1192084
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name2-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCOc1ccc(-c2nc3sc(=Cc4cc(OC)c(OC)c(OC)c4)c(=O)n3n2)cc1
InChIInChI=1S/C22H21N3O5S/c1-5-30-15-8-6-14(7-9-15)20-23-22-25(24-20)21(26)18(31-22)12-13-10-16(27-2)19(29-4)17(11-13)28-3/h6-12H,5H2,1-4H3
InChIKeyZYJOWTLFRXQDCW-UHFFFAOYSA-N
XLogP2.79
TPSA84.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1333328
(5Z)-2-phenyl-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6047432
5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3258706
[4-[(Z)-[2-(4-ethoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]-2-methoxyphenyl] acetate
CID 2149537
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2142593
2-(4-tert-butylphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4615758
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2143836
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5178244
2-(4-butoxyphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4089325
(5E)-2-(3,4-dimethoxyphenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2143579
(5E)-2-(4-ethoxyphenyl)-5-[(3-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2139185
(5Z)-2-(4-bromophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2060175

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 2-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 1192084) is 2-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCOc1ccc(-c2nc3sc(=Cc4cc(OC)c(OC)c(OC)c4)c(=O)n3n2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is ZYJOWTLFRXQDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-5-30-15-8-6-14(7-9-15)20-23-22-25(24-20)21(26)18(31-22)12-13-10-16(27-2)19(29-4)17(11-13)28-3/h6-12H,5H2,1-4H3.
What are the key properties of 2-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 439.49 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 1192084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).