(5E)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C28H31N3O5S — CID 6184170

About (5E)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5E)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 6184170) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is (5E)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5E)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 6184170
• Molecular Formula: C28H31N3O5S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.20
• IUPAC Name: (5E)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCCCCCCCOc1ccc(/C=c2/sc3nc(C4COc5ccccc5O4)nn3c2=O)cc1OC
• InChI: InChI=1S/C28H31N3O5S/c1-3-4-5-6-7-10-15-34-21-14-13-19(16-23(21)33-2)17-25-27(32)31-28(37-25)29-26(30-31)24-18-35-20-11-8-9-12-22(20)36-24/h8-9,11-14,16-17,24H,3-7,10,15,18H2,1-2H3/b25-17+
• InChIKey: LKWFOKIWNHASQO-KOEQRZSOSA-N
• XLogP: 4.96
• TPSA: 84.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of (5E)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 6184170) is (5E)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

What is the SMILES notation for (5E)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for (5E)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCCCCCOc1ccc(/C=c2/sc3nc(C4COc5ccccc5O4)nn3c2=O)cc1OC.

What is the InChIKey of (5E)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The InChIKey is LKWFOKIWNHASQO-KOEQRZSOSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-3-4-5-6-7-10-15-34-21-14-13-19(16-23(21)33-2)17-25-27(32)31-28(37-25)29-26(30-31)24-18-35-20-11-8-9-12-22(20)36-24/h8-9,11-14,16-17,24H,3-7,10,15,18H2,1-2H3/b25-17+.

What are the key properties of (5E)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

(5E)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 521.64 g/mol, XLogP of 4.96, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methoxy-4-octoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 6184170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).