(5E)-2-(4-bromophenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C24H14BrN5OS2 — CID 6370184

About (5E)-2-(4-bromophenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5E)-2-(4-bromophenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 6370184) has the molecular formula C24H14BrN5OS2 and a molecular weight of 532.45 g/mol. Its IUPAC name is (5E)-2-(4-bromophenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5E)-2-(4-bromophenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 6370184
• Molecular Formula: C24H14BrN5OS2
• Molecular Weight: 532.45 g/mol
• Exact Mass: 530.98
• IUPAC Name: (5E)-2-(4-bromophenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: O=c1/c(=C\c2cn(-c3ccccc3)nc2-c2cccs2)sc2nc(-c3ccc(Br)cc3)nn12
• InChI: InChI=1S/C24H14BrN5OS2/c25-17-10-8-15(9-11-17)22-26-24-30(28-22)23(31)20(33-24)13-16-14-29(18-5-2-1-3-6-18)27-21(16)19-7-4-12-32-19/h1-14H/b20-13+
• InChIKey: PWNJAKYYLWXLAE-DEDYPNTBSA-N
• XLogP: 5.04
• TPSA: 65.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.45
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(4-bromophenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of (5E)-2-(4-bromophenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 6370184) is (5E)-2-(4-bromophenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

What is the SMILES notation for (5E)-2-(4-bromophenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for (5E)-2-(4-bromophenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is O=c1/c(=C\c2cn(-c3ccccc3)nc2-c2cccs2)sc2nc(-c3ccc(Br)cc3)nn12.

What is the InChIKey of (5E)-2-(4-bromophenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The InChIKey is PWNJAKYYLWXLAE-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H14BrN5OS2/c25-17-10-8-15(9-11-17)22-26-24-30(28-22)23(31)20(33-24)13-16-14-29(18-5-2-1-3-6-18)27-21(16)19-7-4-12-32-19/h1-14H/b20-13+.

What are the key properties of (5E)-2-(4-bromophenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

(5E)-2-(4-bromophenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 532.45 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-(4-bromophenyl)-5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 6370184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).