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

C26H27N3O5S — CID 3648842

IUPAC[2-[5-[(4-hexoxy-3-methoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
SMILESCCCCCCOc1ccc(C=c2sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1OC
InChIInChI=1S/C26H27N3O5S/c1-4-5-6-9-14-33-21-13-12-18(15-22(21)32-3)16-23-25(31)29-26(35-23)27-24(28-29)19-10-7-8-11-20(19)34-17(2)30/h7-8,10-13,15-16H,4-6,9,14H2,1-3H3
InChIKeyXSOBAYSSCKROTF-UHFFFAOYSA-N
MW493.59 g/mol
LogP4.26
Rot. Bonds10

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

[2-[5-[(4-hexoxy-3-methoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate (PubChem CID 3648842) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is [2-[5-[(4-hexoxy-3-methoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[2-[5-[(4-hexoxy-3-methoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
PubChem CID3648842
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name[2-[5-[(4-hexoxy-3-methoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
SMILESCCCCCCOc1ccc(C=c2sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1OC
InChIInChI=1S/C26H27N3O5S/c1-4-5-6-9-14-33-21-13-12-18(15-22(21)32-3)16-23-25(31)29-26(35-23)27-24(28-29)19-10-7-8-11-20(19)34-17(2)30/h7-8,10-13,15-16H,4-6,9,14H2,1-3H3
InChIKeyXSOBAYSSCKROTF-UHFFFAOYSA-N
XLogP4.26
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-[(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-[(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
[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-ethoxy-4-propoxyphenyl)methylidene]-2-(2-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6105066
5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(2,4-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3745874
5-[(3-methoxy-4-octoxyphenyl)methylidene]-2-(3-methyl-1-benzofuran-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3810104
[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
5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3258706

Frequently Asked Questions

What is the IUPAC name of [2-[5-[(4-hexoxy-3-methoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?
The IUPAC name of [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) is [2-[5-[(4-hexoxy-3-methoxyphenyl)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-[(4-hexoxy-3-methoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?
The canonical SMILES for [2-[5-[(4-hexoxy-3-methoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate is CCCCCCOc1ccc(C=c2sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1OC.
What is the InChIKey of [2-[5-[(4-hexoxy-3-methoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?
The InChIKey is XSOBAYSSCKROTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-4-5-6-9-14-33-21-13-12-18(15-22(21)32-3)16-23-25(31)29-26(35-23)27-24(28-29)19-10-7-8-11-20(19)34-17(2)30/h7-8,10-13,15-16H,4-6,9,14H2,1-3H3.
What are the key properties of [2-[5-[(4-hexoxy-3-methoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?
[2-[5-[(4-hexoxy-3-methoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate has a molecular weight of 493.59 g/mol, XLogP of 4.26, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(4-hexoxy-3-methoxyphenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate is sourced from PubChem (CID 3648842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).