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

C31H24N6O5S — CID 6531295

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

(2Z)-2-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-[(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 6531295) has the molecular formula C31H24N6O5S and a molecular weight of 592.64 g/mol. Its IUPAC name is (2Z)-2-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-[(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

• Compound Name: (2Z)-2-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-[(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
• PubChem CID: 6531295
• Molecular Formula: C31H24N6O5S
• Molecular Weight: 592.64 g/mol
• Exact Mass: 592.15
• IUPAC Name: (2Z)-2-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-[(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
• SMILES: CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(Cc4ccc(C)cc4)nn3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C31H24N6O5S/c1-3-42-26-14-13-21(16-25(26)37(40)41)28-22(18-35(34-28)23-7-5-4-6-8-23)17-27-30(39)36-31(43-27)32-29(38)24(33-36)15-20-11-9-19(2)10-12-20/h4-14,16-18H,3,15H2,1-2H3/b27-17-
• InChIKey: XFNCEIGGUNJYAG-PKAZHMFMSA-N
• XLogP: 4.12
• TPSA: 134.52 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.64
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2Z)-2-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-[(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 6531295) is (2Z)-2-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-[(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

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

The canonical SMILES for (2Z)-2-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-[(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(=O)c(Cc4ccc(C)cc4)nn3c2=O)cc1[N+](=O)[O-].

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

The InChIKey is XFNCEIGGUNJYAG-PKAZHMFMSA-N. The full InChI is InChI=1S/C31H24N6O5S/c1-3-42-26-14-13-21(16-25(26)37(40)41)28-22(18-35(34-28)23-7-5-4-6-8-23)17-27-30(39)36-31(43-27)32-29(38)24(33-36)15-20-11-9-19(2)10-12-20/h4-14,16-18H,3,15H2,1-2H3/b27-17-.

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

(2Z)-2-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-[(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 592.64 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-[(4-methylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 6531295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).