5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C21H19N3O3S — CID 3747764

IUPAC5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCOc1ccc(C=c2sc3nc(-c4ccccc4C)nn3c2=O)cc1OC
InChIInChI=1S/C21H19N3O3S/c1-4-27-16-10-9-14(11-17(16)26-3)12-18-20(25)24-21(28-18)22-19(23-24)15-8-6-5-7-13(15)2/h5-12H,4H2,1-3H3
InChIKeyXURFYQIYBHCACJ-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.08
Rot. Bonds5

About 5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3747764) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID3747764
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCOc1ccc(C=c2sc3nc(-c4ccccc4C)nn3c2=O)cc1OC
InChIInChI=1S/C21H19N3O3S/c1-4-27-16-10-9-14(11-17(16)26-3)12-18-20(25)24-21(28-18)22-19(23-24)15-8-6-5-7-13(15)2/h5-12H,4H2,1-3H3
InChIKeyXURFYQIYBHCACJ-UHFFFAOYSA-N
XLogP3.08
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2041205
(5Z)-2-(2-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852977
[2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 1303106
(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)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6105066
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-(4-bromophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2060175
[2-[5-[(3,4-diethoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 3392987
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2142593
5-[(3,4-diethoxyphenyl)methylidene]-2-(3-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3338343
(5Z)-2-(2-bromophenyl)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2043366
(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

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3747764) is 5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCOc1ccc(C=c2sc3nc(-c4ccccc4C)nn3c2=O)cc1OC.
What is the InChIKey of 5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is XURFYQIYBHCACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-4-27-16-10-9-14(11-17(16)26-3)12-18-20(25)24-21(28-18)22-19(23-24)15-8-6-5-7-13(15)2/h5-12H,4H2,1-3H3.
What are the key properties of 5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 393.47 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3747764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).