2-(3-methyl-1-benzofuran-2-yl)-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C33H27N5O3S — CID 4506301

About 2-(3-methyl-1-benzofuran-2-yl)-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

2-(3-methyl-1-benzofuran-2-yl)-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 4506301) has the molecular formula C33H27N5O3S and a molecular weight of 573.68 g/mol. Its IUPAC name is 2-(3-methyl-1-benzofuran-2-yl)-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 2-(3-methyl-1-benzofuran-2-yl)-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 4506301
• Molecular Formula: C33H27N5O3S
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.18
• IUPAC Name: 2-(3-methyl-1-benzofuran-2-yl)-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(-c4oc5ccccc5c4C)nn3c2=O)c(C)c1
• InChI: InChI=1S/C33H27N5O3S/c1-4-16-40-24-14-15-25(20(2)17-24)29-22(19-37(35-29)23-10-6-5-7-11-23)18-28-32(39)38-33(42-28)34-31(36-38)30-21(3)26-12-8-9-13-27(26)41-30/h5-15,17-19H,4,16H2,1-3H3
• InChIKey: CCINITSAQLGZQS-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 87.45 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1-benzofuran-2-yl)-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of 2-(3-methyl-1-benzofuran-2-yl)-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 4506301) is 2-(3-methyl-1-benzofuran-2-yl)-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

What is the SMILES notation for 2-(3-methyl-1-benzofuran-2-yl)-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for 2-(3-methyl-1-benzofuran-2-yl)-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(-c4oc5ccccc5c4C)nn3c2=O)c(C)c1.

What is the InChIKey of 2-(3-methyl-1-benzofuran-2-yl)-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The InChIKey is CCINITSAQLGZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O3S/c1-4-16-40-24-14-15-25(20(2)17-24)29-22(19-37(35-29)23-10-6-5-7-11-23)18-28-32(39)38-33(42-28)34-31(36-38)30-21(3)26-12-8-9-13-27(26)41-30/h5-15,17-19H,4,16H2,1-3H3.

What are the key properties of 2-(3-methyl-1-benzofuran-2-yl)-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

2-(3-methyl-1-benzofuran-2-yl)-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 573.68 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methyl-1-benzofuran-2-yl)-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 4506301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).