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

C24H25N3O4S — CID 3258706

IUPAC5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCCOc1ccc(C=c2sc3nc(-c4ccc(OCC)cc4)nn3c2=O)cc1OC
InChIInChI=1S/C24H25N3O4S/c1-4-6-13-31-19-12-7-16(14-20(19)29-3)15-21-23(28)27-24(32-21)25-22(26-27)17-8-10-18(11-9-17)30-5-2/h7-12,14-15H,4-6,13H2,1-3H3
InChIKeyQPURNTBJKFLQOO-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.95
Rot. Bonds9

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

5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3258706) has the molecular formula C24H25N3O4S and a molecular weight of 451.55 g/mol. Its IUPAC name is 5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID3258706
Molecular FormulaC24H25N3O4S
Molecular Weight451.55 g/mol
Exact Mass451.16
IUPAC Name5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCCCOc1ccc(C=c2sc3nc(-c4ccc(OCC)cc4)nn3c2=O)cc1OC
InChIInChI=1S/C24H25N3O4S/c1-4-6-13-31-19-12-7-16(14-20(19)29-3)15-21-23(28)27-24(32-21)25-22(26-27)17-8-10-18(11-9-17)30-5-2/h7-12,14-15H,4-6,13H2,1-3H3
InChIKeyQPURNTBJKFLQOO-UHFFFAOYSA-N
XLogP3.95
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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
2-(4-butoxyphenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4089325
(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6533215
5-[(3,4-diethoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4081855
(5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23430999
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2142593
(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
[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
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
(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
5-[(4-butoxy-3-ethoxyphenyl)methylidene]-2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3762610
5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-2-(4-propoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4615685

Frequently Asked Questions

What is the IUPAC name of 5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3258706) is 5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCOc1ccc(C=c2sc3nc(-c4ccc(OCC)cc4)nn3c2=O)cc1OC.
What is the InChIKey of 5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is QPURNTBJKFLQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S/c1-4-6-13-31-19-12-7-16(14-20(19)29-3)15-21-23(28)27-24(32-21)25-22(26-27)17-8-10-18(11-9-17)30-5-2/h7-12,14-15H,4-6,13H2,1-3H3.
What are the key properties of 5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 451.55 g/mol, XLogP of 3.95, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3258706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).