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

C31H23N5O4S — CID 18805050

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

(5Z)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18805050) has the molecular formula C31H23N5O4S and a molecular weight of 561.62 g/mol. Its IUPAC name is (5Z)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5Z)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 18805050
• Molecular Formula: C31H23N5O4S
• Molecular Weight: 561.62 g/mol
• Exact Mass: 561.15
• IUPAC Name: (5Z)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CC1Cc2cc(-c3nn(-c4ccccc4)cc3/C=c3\sc4nc(C5COc6ccccc6O5)nn4c3=O)ccc2O1
• InChI: InChI=1S/C31H23N5O4S/c1-18-13-20-14-19(11-12-23(20)39-18)28-21(16-35(33-28)22-7-3-2-4-8-22)15-27-30(37)36-31(41-27)32-29(34-36)26-17-38-24-9-5-6-10-25(24)40-26/h2-12,14-16,18,26H,13,17H2,1H3/b27-15-
• InChIKey: AVIGVOIGJIQIJN-DICXZTSXSA-N
• XLogP: 4.39
• TPSA: 92.77 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.62
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (5Z)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18805050) is (5Z)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for (5Z)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CC1Cc2cc(-c3nn(-c4ccccc4)cc3/C=c3\sc4nc(C5COc6ccccc6O5)nn4c3=O)ccc2O1.

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

The InChIKey is AVIGVOIGJIQIJN-DICXZTSXSA-N. The full InChI is InChI=1S/C31H23N5O4S/c1-18-13-20-14-19(11-12-23(20)39-18)28-21(16-35(33-28)22-7-3-2-4-8-22)15-27-30(37)36-31(41-27)32-29(34-36)26-17-38-24-9-5-6-10-25(24)40-26/h2-12,14-16,18,26H,13,17H2,1H3/b27-15-.

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

(5Z)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 561.62 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18805050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).