2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C21H16BrN3O4S — CID 3730175

About 2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 3730175) has the molecular formula C21H16BrN3O4S and a molecular weight of 486.35 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

• Compound Name: 2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
• PubChem CID: 3730175
• Molecular Formula: C21H16BrN3O4S
• Molecular Weight: 486.35 g/mol
• Exact Mass: 485.00
• IUPAC Name: 2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
• SMILES: COc1ccc(Cc2nn3c(=O)c(=Cc4cc(Br)ccc4OC)sc3nc2=O)cc1
• InChI: InChI=1S/C21H16BrN3O4S/c1-28-15-6-3-12(4-7-15)9-16-19(26)23-21-25(24-16)20(27)18(30-21)11-13-10-14(22)5-8-17(13)29-2/h3-8,10-11H,9H2,1-2H3
• InChIKey: AUGJUKDNWNOJBD-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 82.79 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.35
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_H(5)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 3730175) is 2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is COc1ccc(Cc2nn3c(=O)c(=Cc4cc(Br)ccc4OC)sc3nc2=O)cc1.

What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

The InChIKey is AUGJUKDNWNOJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O4S/c1-28-15-6-3-12(4-7-15)9-16-19(26)23-21-25(24-16)20(27)18(30-21)11-13-10-14(22)5-8-17(13)29-2/h3-8,10-11H,9H2,1-2H3.

What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 486.35 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 3730175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).