(2Z)-6-[(4-methoxyphenyl)methyl]-2-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C32H25N5O4S — CID 6519122

About (2Z)-6-[(4-methoxyphenyl)methyl]-2-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

(2Z)-6-[(4-methoxyphenyl)methyl]-2-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 6519122) has the molecular formula C32H25N5O4S and a molecular weight of 575.65 g/mol. Its IUPAC name is (2Z)-6-[(4-methoxyphenyl)methyl]-2-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

• Compound Name: (2Z)-6-[(4-methoxyphenyl)methyl]-2-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
• PubChem CID: 6519122
• Molecular Formula: C32H25N5O4S
• Molecular Weight: 575.65 g/mol
• Exact Mass: 575.16
• IUPAC Name: (2Z)-6-[(4-methoxyphenyl)methyl]-2-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
• SMILES: COc1ccc(Cc2nn3c(=O)/c(=C/c4cn(-c5ccccc5)nc4-c4ccc5c(c4)CC(C)O5)sc3nc2=O)cc1
• InChI: InChI=1S/C32H25N5O4S/c1-19-14-22-16-21(10-13-27(22)41-19)29-23(18-36(35-29)24-6-4-3-5-7-24)17-28-31(39)37-32(42-28)33-30(38)26(34-37)15-20-8-11-25(40-2)12-9-20/h3-13,16-19H,14-15H2,1-2H3/b28-17-
• InChIKey: ZYSHTCGCWLMLBB-QRQIAZFYSA-N
• XLogP: 3.83
• TPSA: 100.61 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.65
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2Z)-6-[(4-methoxyphenyl)methyl]-2-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 6519122) is (2Z)-6-[(4-methoxyphenyl)methyl]-2-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

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

The canonical SMILES for (2Z)-6-[(4-methoxyphenyl)methyl]-2-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is COc1ccc(Cc2nn3c(=O)/c(=C/c4cn(-c5ccccc5)nc4-c4ccc5c(c4)CC(C)O5)sc3nc2=O)cc1.

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

The InChIKey is ZYSHTCGCWLMLBB-QRQIAZFYSA-N. The full InChI is InChI=1S/C32H25N5O4S/c1-19-14-22-16-21(10-13-27(22)41-19)29-23(18-36(35-29)24-6-4-3-5-7-24)17-28-31(39)37-32(42-28)33-30(38)26(34-37)15-20-8-11-25(40-2)12-9-20/h3-13,16-19H,14-15H2,1-2H3/b28-17-.

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

(2Z)-6-[(4-methoxyphenyl)methyl]-2-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 575.65 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-6-[(4-methoxyphenyl)methyl]-2-[[3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 6519122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).