(5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C26H27N3O4S — CID 23430999

IUPAC(5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESC=CCOc1ccc(/C=c2/sc3nc(-c4ccc(OCCCCC)cc4)nn3c2=O)cc1OC
InChIInChI=1S/C26H27N3O4S/c1-4-6-7-15-32-20-11-9-19(10-12-20)24-27-26-29(28-24)25(30)23(34-26)17-18-8-13-21(33-14-5-2)22(16-18)31-3/h5,8-13,16-17H,2,4,6-7,14-15H2,1,3H3/b23-17+
InChIKeyMZQLQFKWBOZAAE-HAVVHWLPSA-N
MW477.59 g/mol
LogP4.51
Rot. Bonds11

About (5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 23430999) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is (5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID23430999
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC Name(5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESC=CCOc1ccc(/C=c2/sc3nc(-c4ccc(OCCCCC)cc4)nn3c2=O)cc1OC
InChIInChI=1S/C26H27N3O4S/c1-4-6-7-15-32-20-11-9-19(10-12-20)24-27-26-29(28-24)25(30)23(34-26)17-18-8-13-21(33-14-5-2)22(16-18)31-3/h5,8-13,16-17H,2,4,6-7,14-15H2,1,3H3/b23-17+
InChIKeyMZQLQFKWBOZAAE-HAVVHWLPSA-N
XLogP4.51
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(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
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-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
5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3258706
5-[(3,4-diethoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4081855
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-ethoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 1333328
(5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6379113
(5E)-5-[(4-butoxyphenyl)methylidene]-2-(4-hexoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 23431111
5-[(4-butoxyphenyl)methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4099555
(5Z)-2-(4-pentoxyphenyl)-5-[(2-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6056357
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 (5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (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) is (5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is C=CCOc1ccc(/C=c2/sc3nc(-c4ccc(OCCCCC)cc4)nn3c2=O)cc1OC.
What is the InChIKey of (5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is MZQLQFKWBOZAAE-HAVVHWLPSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-4-6-7-15-32-20-11-9-19(10-12-20)24-27-26-29(28-24)25(30)23(34-26)17-18-8-13-21(33-14-5-2)22(16-18)31-3/h5,8-13,16-17H,2,4,6-7,14-15H2,1,3H3/b23-17+.
What are the key properties of (5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 477.59 g/mol, XLogP of 4.51, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-pentoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 23430999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).