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

C28H31N3O7S — CID 45128287

IUPACacetic 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
SMILESCC(=O)O.CCCCCCOc1ccc(/C=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1OC
InChIInChI=1S/C26H27N3O5S.C2H4O2/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;1-2(3)4/h7-8,10-13,15-16H,4-6,9,14H2,1-3H3;1H3,(H,3,4)/b23-16-;
InChIKeyDAPUSMHWGYICDP-YGCQTIHHSA-N
MW553.64 g/mol
LogP4.35
Rot. Bonds10

About 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

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 (PubChem CID 45128287) has the molecular formula C28H31N3O7S and a molecular weight of 553.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetic 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
PubChem CID45128287
Molecular FormulaC28H31N3O7S
Molecular Weight553.64 g/mol
Exact Mass553.19
IUPAC Nameacetic 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
SMILESCC(=O)O.CCCCCCOc1ccc(/C=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1OC
InChIInChI=1S/C26H27N3O5S.C2H4O2/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;1-2(3)4/h7-8,10-13,15-16H,4-6,9,14H2,1-3H3;1H3,(H,3,4)/b23-16-;
InChIKeyDAPUSMHWGYICDP-YGCQTIHHSA-N
XLogP4.35
TPSA129.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

[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-[(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
acetic acid;[2-[5-[(3-bromophenyl)methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
CID 75095322

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)O.CCCCCCOc1ccc(/C=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1OC.
What is the InChIKey of 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?
The InChIKey is DAPUSMHWGYICDP-YGCQTIHHSA-N. The full InChI is InChI=1S/C26H27N3O5S.C2H4O2/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;1-2(3)4/h7-8,10-13,15-16H,4-6,9,14H2,1-3H3;1H3,(H,3,4)/b23-16-;.
What are the key properties of 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?
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 has a molecular weight of 553.64 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 45128287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).