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

C25H25N3O5S — CID 27303634

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

(5E)-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 27303634) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is (5E)-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5E)-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 27303634
• Molecular Formula: C25H25N3O5S
• Molecular Weight: 479.56 g/mol
• Exact Mass: 479.15
• IUPAC Name: (5E)-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCCCCOc1ccc(/C=c2/sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)cc1OC
• InChI: InChI=1S/C25H25N3O5S/c1-3-4-7-12-31-18-11-10-16(13-20(18)30-2)14-22-24(29)28-25(34-22)26-23(27-28)21-15-32-17-8-5-6-9-19(17)33-21/h5-6,8-11,13-14,21H,3-4,7,12,15H2,1-2H3/b22-14+/t21-/m0/s1
• InChIKey: DYGGXZYQPSTUAI-PIUNUONSSA-N
• XLogP: 3.79
• TPSA: 84.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.56
LogP ≤ 5	3.79
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-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of (5E)-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 27303634) is (5E)-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for (5E)-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCCOc1ccc(/C=c2/sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)cc1OC.

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

The InChIKey is DYGGXZYQPSTUAI-PIUNUONSSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-3-4-7-12-31-18-11-10-16(13-20(18)30-2)14-22-24(29)28-25(34-22)26-23(27-28)21-15-32-17-8-5-6-9-19(17)33-21/h5-6,8-11,13-14,21H,3-4,7,12,15H2,1-2H3/b22-14+/t21-/m0/s1.

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

(5E)-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 479.56 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-5-[(3-methoxy-4-pentoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 27303634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).