2-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C32H27N5O4S — CID 3487790

About 2-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

2-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 3487790) has the molecular formula C32H27N5O4S and a molecular weight of 577.67 g/mol. Its IUPAC name is 2-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

• Compound Name: 2-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
• PubChem CID: 3487790
• Molecular Formula: C32H27N5O4S
• Molecular Weight: 577.67 g/mol
• Exact Mass: 577.18
• IUPAC Name: 2-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
• SMILES: CCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)c(C)c1
• InChI: InChI=1S/C32H27N5O4S/c1-4-41-25-14-15-26(20(2)16-25)29-22(19-36(35-29)23-8-6-5-7-9-23)18-28-31(39)37-32(42-28)33-30(38)27(34-37)17-21-10-12-24(40-3)13-11-21/h5-16,18-19H,4,17H2,1-3H3
• InChIKey: FTHOIDRZBWIPCB-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 100.61 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.67
LogP ≤ 5	4.22
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 2-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?

The IUPAC name of 2-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 3487790) is 2-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

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

The canonical SMILES for 2-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is CCOc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(=O)c(Cc4ccc(OC)cc4)nn3c2=O)c(C)c1.

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

The InChIKey is FTHOIDRZBWIPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O4S/c1-4-41-25-14-15-26(20(2)16-25)29-22(19-36(35-29)23-8-6-5-7-9-23)18-28-31(39)37-32(42-28)33-30(38)27(34-37)17-21-10-12-24(40-3)13-11-21/h5-16,18-19H,4,17H2,1-3H3.

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

2-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 577.67 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-6-[(4-methoxyphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 3487790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).