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

C28H20N6O2S — CID 18805046

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

(5Z)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18805046) has the molecular formula C28H20N6O2S and a molecular weight of 504.58 g/mol. Its IUPAC name is (5Z)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 18805046
• Molecular Formula: C28H20N6O2S
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.14
• IUPAC Name: (5Z)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CC1Cc2cc(-c3nn(-c4ccccc4)cc3/C=c3\sc4nc(-c5cccnc5)nn4c3=O)ccc2O1
• InChI: InChI=1S/C28H20N6O2S/c1-17-12-20-13-18(9-10-23(20)36-17)25-21(16-33(31-25)22-7-3-2-4-8-22)14-24-27(35)34-28(37-24)30-26(32-34)19-6-5-11-29-15-19/h2-11,13-17H,12H2,1H3/b24-14-
• InChIKey: FSUPKOIDZFUPEJ-OYKKKHCWSA-N
• XLogP: 3.94
• TPSA: 87.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (5Z)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18805046) is (5Z)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

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

The canonical SMILES for (5Z)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CC1Cc2cc(-c3nn(-c4ccccc4)cc3/C=c3\sc4nc(-c5cccnc5)nn4c3=O)ccc2O1.

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

The InChIKey is FSUPKOIDZFUPEJ-OYKKKHCWSA-N. The full InChI is InChI=1S/C28H20N6O2S/c1-17-12-20-13-18(9-10-23(20)36-17)25-21(16-33(31-25)22-7-3-2-4-8-22)14-24-27(35)34-28(37-24)30-26(32-34)19-6-5-11-29-15-19/h2-11,13-17H,12H2,1H3/b24-14-.

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

(5Z)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 504.58 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-2-pyridin-3-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18805046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).