[2-[5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate

C23H19N3O5S — CID 5102835

IUPAC[2-[5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
SMILESC=CCOc1ccc(C=c2sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1OC
InChIInChI=1S/C23H19N3O5S/c1-4-11-30-18-10-9-15(12-19(18)29-3)13-20-22(28)26-23(32-20)24-21(25-26)16-7-5-6-8-17(16)31-14(2)27/h4-10,12-13H,1,11H2,2-3H3
InChIKeyFLZZMQIFJFXVDH-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.86
Rot. Bonds7

About [2-[5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate

[2-[5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate (PubChem CID 5102835) has the molecular formula C23H19N3O5S and a molecular weight of 449.49 g/mol. Its IUPAC name is [2-[5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-[5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
PubChem CID5102835
Molecular FormulaC23H19N3O5S
Molecular Weight449.49 g/mol
Exact Mass449.10
IUPAC Name[2-[5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
SMILESC=CCOc1ccc(C=c2sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1OC
InChIInChI=1S/C23H19N3O5S/c1-4-11-30-18-10-9-15(12-19(18)29-3)13-20-22(28)26-23(32-20)24-21(25-26)16-7-5-6-8-17(16)31-14(2)27/h4-10,12-13H,1,11H2,2-3H3
InChIKeyFLZZMQIFJFXVDH-UHFFFAOYSA-N
XLogP2.86
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[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
[2-[5-[(4-hexoxy-3-methoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 3648842
[2-[5-[(3,4-diethoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 3392987
acetic acid;[2-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 45128287
[2-[(5Z)-5-[(4-fluorophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 6125296
(5Z)-2-(2-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 50852977
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2041205
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-methylphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3747764
(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6105066
2-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-phenyl-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 3818515
[2-[5-(1,3-benzodioxol-5-ylmethylidene)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 1351706
(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 [2-[5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?
The IUPAC name of [2-[5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate (CID 5102835) is [2-[5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate.
What is the SMILES notation for [2-[5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?
The canonical SMILES for [2-[5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate is C=CCOc1ccc(C=c2sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1OC.
What is the InChIKey of [2-[5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?
The InChIKey is FLZZMQIFJFXVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O5S/c1-4-11-30-18-10-9-15(12-19(18)29-3)13-20-22(28)26-23(32-20)24-21(25-26)16-7-5-6-8-17(16)31-14(2)27/h4-10,12-13H,1,11H2,2-3H3.
What are the key properties of [2-[5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?
[2-[5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate has a molecular weight of 449.49 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate is sourced from PubChem (CID 5102835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).