[2-ethoxy-4-[(Z)-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate

C24H21N3O5S — CID 6533207

IUPAC[2-ethoxy-4-[(Z)-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
SMILESC=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OC(C)=O)c(OCC)c4)c(=O)n3n2)cc1
InChIInChI=1S/C24H21N3O5S/c1-4-12-31-18-9-7-17(8-10-18)22-25-24-27(26-22)23(29)21(33-24)14-16-6-11-19(32-15(3)28)20(13-16)30-5-2/h4,6-11,13-14H,1,5,12H2,2-3H3/b21-14-
InChIKeyBMTXYOYIVUKANZ-STZFKDTASA-N
MW463.52 g/mol
LogP3.25
Rot. Bonds8

About [2-ethoxy-4-[(Z)-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate

[2-ethoxy-4-[(Z)-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate (PubChem CID 6533207) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-ethoxy-4-[(Z)-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
PubChem CID6533207
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Name[2-ethoxy-4-[(Z)-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
SMILESC=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OC(C)=O)c(OCC)c4)c(=O)n3n2)cc1
InChIInChI=1S/C24H21N3O5S/c1-4-12-31-18-9-7-17(8-10-18)22-25-24-27(26-22)23(29)21(33-24)14-16-6-11-19(32-15(3)28)20(13-16)30-5-2/h4,6-11,13-14H,1,5,12H2,2-3H3/b21-14-
InChIKeyBMTXYOYIVUKANZ-STZFKDTASA-N
XLogP3.25
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.25
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-ethoxy-4-[(Z)-[2-(4-methoxyphenyl)-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 1157543
(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
[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
[2-ethoxy-4-[[6-oxo-2-(4-propan-2-yloxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 5113977
[2-ethoxy-4-[(Z)-(6-oxo-2-pyridin-4-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene)methyl]phenyl] acetate
CID 6523173
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2142593
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1333328
(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
(5Z)-2-(4-methoxyphenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6172632
[2-[5-[(3,4-diethoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 3392987

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(Z)-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate?
The IUPAC name of [2-ethoxy-4-[(Z)-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate (CID 6533207) is [2-ethoxy-4-[(Z)-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate.
What is the SMILES notation for [2-ethoxy-4-[(Z)-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate?
The canonical SMILES for [2-ethoxy-4-[(Z)-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate is C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OC(C)=O)c(OCC)c4)c(=O)n3n2)cc1.
What is the InChIKey of [2-ethoxy-4-[(Z)-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate?
The InChIKey is BMTXYOYIVUKANZ-STZFKDTASA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-4-12-31-18-9-7-17(8-10-18)22-25-24-27(26-22)23(29)21(33-24)14-16-6-11-19(32-15(3)28)20(13-16)30-5-2/h4,6-11,13-14H,1,5,12H2,2-3H3/b21-14-.
What are the key properties of [2-ethoxy-4-[(Z)-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate?
[2-ethoxy-4-[(Z)-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate has a molecular weight of 463.52 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(Z)-[6-oxo-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate is sourced from PubChem (CID 6533207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).